File: test.new

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Enter spacegroup: 1 1 1 P 1
0: x, y, z
 Cell (   100,   100,   100,    90,    90,    90)
Vol1e+06
Orth mat
|       100, 6.123e-15, 6.123e-15|
|         0,       100, 1.608e-14|
|         0,         0,       100|
Frac mat
|      0.01,-6.123e-19,-6.123e-19|
|         0,      0.01,-1.608e-18|
|         0,         0,      0.01|
Prod mat
|         1, 1.661e-33, 1.444e-33|
|         0,         1, 7.969e-33|
|         0,         0,         1|
Real metric m00= 10000 m11= 10000 m22= 10000 m01=1.22461e-12 m02=1.22461e-12 m12=1.22461e-12
Reci metric m00=0.0001 m11=0.0001 m22=0.0001 m01=-3.21629e-20 m02=-3.21629e-20 m12=-3.21629e-20
1 1 1 P 1
0: x, y, z
/spgr
/spgr/cell
/spgr/cell/hkl
/spgr/cell/hkl/myfphi
/spgr/cell/hkl/myfphi2
/spgr/cell/hkl/myfsig
/spgr/cell2
F_phi
F_sigF
1 0
0=0
1=1
2=2
3=3
4=4
5=5
6=6
7=7
8=8
9=9
10=10
11=11
12=12
13=13
14=14
15=15
16=16
17=17
18=18
19=19
20=20
21=21
22=22
23=23
24=24
25=25
26=26
27=27
28=28
29=29
30=30
31=31
32=32
33=33
34=34
35=35
36=36
37=37
38=38
39=39
40=40
41=41
42=42
43=43
44=44
45=45
46=46
47=47
48=48
49=49
50=50
51=51
52=52
53=53
54=54
55=55
56=56
57=57
58=58
59=59
60=60
61=61
62=62
63=63
64=64
65=65
66=66
67=67
68=68
69=69
70=70
71=71
72=72
73=73
74=74
75=75
76=76
77=77
78=78
79=79
80=80
81=81
82=82
83=83
84=84
85=85
86=86
87=87
88=88
89=89
90=90
91=91
92=92
93=93
94=94
95=95
96=96
97=97
98=98
99=99
100=100
101=101
102=102
103=103
104=104
105=105
106=106
107=107
108=108
109=109
110=110
111=111
112=112
113=113
114=114
115=115
116=116
117=117
118=118
119=119
120=120
121=121
122=122
123=123
124=124
125=125
126=126
127=127
128=128
129=129
130=130
131=131
132=132
133=133
134=134
135=135
136=136
137=137
138=138
139=139
140=140
141=141
142=142
143=143
144=144
145=145
146=146
147=147
148=148
149=149
150=150
151=151
152=152
153=153
154=154
155=155
156=156
157=157
158=158
159=159
160=160
161=161
162=162
163=163
164=164
165=165
166=166
167=167
168=168
169=169
170=170
171=171
172=172
173=173
174=174
175=175
176=176
177=177
178=178
179=179
180=180
181=181
182=182
183=183
184=184
185=185
186=186
187=187
188=188
189=189
190=190
191=191
192=192
193=193
194=194
195=195
196=196
197=197
198=198
199=199
200=200
201=201
202=202
203=203
204=204
205=205
206=206
207=207
208=208
209=209
210=210
211=211
212=212
213=213
214=214
215=215
216=216
217=217
218=218
219=219
220=220
221=221
222=222
223=223
224=224
225=225
226=226
227=227
228=228
229=229
230=230
231=231
232=232
233=233
234=234
235=235
236=236
237=237
238=238
239=239
240=240
241=241
242=242
243=243
244=244
245=245
246=246
247=247
248=248
249=249
250=250
251=251
252=252
253=253
254=254
255=255
256=256
257=257
 (-1,-1,-1)  155 45.0001
 (-1,-1,0)  154 197.999
 (-1,-1,1)  70 270
 (-1,0,-1)  150 90.0006
 (-1,0,0)  149 242.999
 (-1,0,1)  74 161.999
 (-1,1,-1)  145 135.001
 (-1,1,0)  144 288
 (-1,1,1)  78 53.9993
 (0,-1,-1)  113 351
 (0,-1,0)  112 144.001
 (0,-1,1)  102 126
 (0,0,-1)  107 189
 (0,0,0)  106 342
 (0,0,1)  107 171
 (0,1,-1)  102 234
 (0,1,0)  112 215.999
 (0,1,1)  113 8.99976
 (1,-1,-1)  78 306.001
 (1,-1,0)  144 72.0001
 (1,-1,1)  145 224.999
 (1,0,-1)  74 198.001
 (1,0,0)  149 117.001
 (1,0,1)  150 269.999
 (1,1,-1)  70 90
 (1,1,0)  154 162.001
 (1,1,1)  155 315
done fft
done fft
HKL = (  -2,  -2,  -2)  200 0.0015: 200 0.0015: 200 0.0015
HKL = (  -2,  -2,  -1)  199  207: 199  207: 199  207
HKL = (  -2,  -2,   0)  198   54: 198   54: 198   54
HKL = (  -2,  -2,   1)   36  252:  36  252:  36  252
HKL = (  -2,  -2,   2)   37   99:  37   99:  37   99
HKL = (  -2,  -1,  -2)  195  315: 195  315: 195  315
HKL = (  -2,  -1,  -1)  194  162: 194  162: 194  162
HKL = (  -2,  -1,   0)  193    9: 193    9: 193    9
HKL = (  -2,  -1,   1)   40  360:  40  360:  40  360
HKL = (  -2,  -1,   2)   41  207:  41  207:  41  207
HKL = (  -2,   0,  -2)  190  270: 190  270: 190  270
HKL = (  -2,   0,  -1)  189  117: 189  117: 189  117
HKL = (  -2,   0,   0)  188  324: 188  324: 188  324
HKL = (  -2,   0,   1)   44  108:  44  108:  44  108
HKL = (  -2,   0,   2)   45  315:  45  315:  45  315
HKL = (  -2,   1,  -2)  185  225: 185  225: 185  225
HKL = (  -2,   1,  -1)  184   72: 184   72: 184   72
HKL = (  -2,   1,   0)  183  279: 183  279: 183  279
HKL = (  -2,   1,   1)   48  216:  48  216:  48  216
HKL = (  -2,   1,   2)   49   63:  49   63:  49   63
HKL = (  -2,   2,  -2)  180  180: 180  180: 180  180
HKL = (  -2,   2,  -1)  179   27: 179   27: 179   27
HKL = (  -2,   2,   0)  178  234: 178  234: 178  234
HKL = (  -2,   2,   1)   52  324:  52  324:  52  324
HKL = (  -2,   2,   2)   53  171:  53  171:  53  171
HKL = (  -1,  -2,  -2)  161  153: 161  153: 161  153
HKL = (  -1,  -2,  -1)  160 0.000499: 160 0.000503: 160 0.000503
HKL = (  -1,  -2,   0)  159  207: 159  207: 159  207
HKL = (  -1,  -2,   1)   66  342:  66  342:  66  342
HKL = (  -1,  -2,   2)   67  189:  67  189:  67  189
HKL = (  -1,  -1,  -2)  156  108: 156  108: 156  108
HKL = (  -1,  -1,  -1)  155  315: 155  315: 155  315
HKL = (  -1,  -1,   0)  154  162: 154  162: 154  162
HKL = (  -1,  -1,   1)   70   90:  70   90:  70   90
HKL = (  -1,  -1,   2)   71  297:  71  297:  71  297
HKL = (  -1,   0,  -2)  151   63: 151   63: 151   63
HKL = (  -1,   0,  -1)  150  270: 150  270: 150  270
HKL = (  -1,   0,   0)  149  117: 149  117: 149  117
HKL = (  -1,   0,   1)   74  198:  74  198:  74  198
HKL = (  -1,   0,   2)   75   45:  75   45:  75   45
HKL = (  -1,   1,  -2)  146   18: 146   18: 146   18
HKL = (  -1,   1,  -1)  145  225: 145  225: 145  225
HKL = (  -1,   1,   0)  144   72: 144   72: 144   72
HKL = (  -1,   1,   1)   78  306:  78  306:  78  306
HKL = (  -1,   1,   2)   79  153:  79  153:  79  153
HKL = (  -1,   2,  -2)  141  333: 141  333: 141  333
HKL = (  -1,   2,  -1)  140  180: 140  180: 140  180
HKL = (  -1,   2,   0)  139   27: 139   27: 139   27
HKL = (  -1,   2,   1)   82   54:  82   54:  82   54
HKL = (  -1,   2,   2)   83  261:  83  261:  83  261
HKL = (   0,  -2,  -2)  119  207: 119  207: 119  207
HKL = (   0,  -2,  -1)  118   54: 118   54: 118   54
HKL = (   0,  -2,   0)  117  261: 117  261: 117  261
HKL = (   0,  -2,   1)   98  126:  98  126:  98  126
HKL = (   0,  -2,   2)   99  333:  99  333:  99  333
HKL = (   0,  -1,  -2)  114  162: 114  162: 114  162
HKL = (   0,  -1,  -1)  113    9: 113    9: 113    9
HKL = (   0,  -1,   0)  112  216: 112  216: 112  216
HKL = (   0,  -1,   1)  102  234: 102  234: 102  234
HKL = (   0,  -1,   2)  103   81: 103   81: 103   81
HKL = (   0,   0,  -2)  108  324: 108  324: 108  324
HKL = (   0,   0,  -1)  107  171: 107  171: 107  171
HKL = (   0,   0,   0)  106  342: 101    0: 101    0
HKL = (   0,   0,   1)  107  189: 107  189: 107  189
HKL = (   0,   0,   2)  108   36: 108   36: 108   36
HKL = (   0,   1,  -2)  103  279: 103  279: 103  279
HKL = (   0,   1,  -1)  102  126: 102  126: 102  126
HKL = (   0,   1,   0)  112  144: 112  144: 112  144
HKL = (   0,   1,   1)  113  351: 113  351: 113  351
HKL = (   0,   1,   2)  114  198: 114  198: 114  198
HKL = (   0,   2,  -2)   99   27:  99   27:  99   27
HKL = (   0,   2,  -1)   98  234:  98  234:  98  234
HKL = (   0,   2,   0)  117   99: 117   99: 117   99
HKL = (   0,   2,   1)  118  306: 118  306: 118  306
HKL = (   0,   2,   2)  119  153: 119  153: 119  153
HKL = (   1,  -2,  -2)   83   99:  83   99:  83   99
HKL = (   1,  -2,  -1)   82  306:  82  306:  82  306
HKL = (   1,  -2,   0)  139  333: 139  333: 139  333
HKL = (   1,  -2,   1)  140  180: 140  180: 140  180
HKL = (   1,  -2,   2)  141   27: 141   27: 141   27
HKL = (   1,  -1,  -2)   79  207:  79  207:  79  207
HKL = (   1,  -1,  -1)   78   54:  78   54:  78   54
HKL = (   1,  -1,   0)  144  288: 144  288: 144  288
HKL = (   1,  -1,   1)  145  135: 145  135: 145  135
HKL = (   1,  -1,   2)  146  342: 146  342: 146  342
HKL = (   1,   0,  -2)   75  315:  75  315:  75  315
HKL = (   1,   0,  -1)   74  162:  74  162:  74  162
HKL = (   1,   0,   0)  149  243: 149  243: 149  243
HKL = (   1,   0,   1)  150   90: 150   90: 150   90
HKL = (   1,   0,   2)  151  297: 151  297: 151  297
HKL = (   1,   1,  -2)   71   63:  71   63:  71   63
HKL = (   1,   1,  -1)   70  270:  70  270:  70  270
HKL = (   1,   1,   0)  154  198: 154  198: 154  198
HKL = (   1,   1,   1)  155   45: 155   45: 155   45
HKL = (   1,   1,   2)  156  252: 156  252: 156  252
HKL = (   1,   2,  -2)   67  171:  67  171:  67  171
HKL = (   1,   2,  -1)   66   18:  66   18:  66   18
HKL = (   1,   2,   0)  159  153: 159  153: 159  153
HKL = (   1,   2,   1)  160  360: 160  360: 160  360
HKL = (   1,   2,   2)  161  207: 161  207: 161  207
HKL = (   2,  -2,  -2)   53  189:  53  189:  53  189
HKL = (   2,  -2,  -1)   52   36:  52   36:  52   36
HKL = (   2,  -2,   0)  178  126: 178  126: 178  126
HKL = (   2,  -2,   1)  179  333: 179  333: 179  333
HKL = (   2,  -2,   2)  180  180: 180  180: 180  180
HKL = (   2,  -1,  -2)   49  297:  49  297:  49  297
HKL = (   2,  -1,  -1)   48  144:  48  144:  48  144
HKL = (   2,  -1,   0)  183   81: 183   81: 183   81
HKL = (   2,  -1,   1)  184  288: 184  288: 184  288
HKL = (   2,  -1,   2)  185  135: 185  135: 185  135
HKL = (   2,   0,  -2)   45   45:  45   45:  45   45
HKL = (   2,   0,  -1)   44  252:  44  252:  44  252
HKL = (   2,   0,   0)  188   36: 188   36: 188   36
HKL = (   2,   0,   1)  189  243: 189  243: 189  243
HKL = (   2,   0,   2)  190   90: 190   90: 190   90
HKL = (   2,   1,  -2)   41  153:  41  153:  41  153
HKL = (   2,   1,  -1)   40 0.000125:  40 0.000122:  40 0.000122
HKL = (   2,   1,   0)  193  351: 193  351: 193  351
HKL = (   2,   1,   1)  194  198: 194  198: 194  198
HKL = (   2,   1,   2)  195   45: 195   45: 195   45
HKL = (   2,   2,  -2)   37  261:  37  261:  37  261
HKL = (   2,   2,  -1)   36  108:  36  108:  36  108
HKL = (   2,   2,   0)  198  306: 198  306: 198  306
HKL = (   2,   2,   1)  199  153: 199  153: 199  153
HKL = (   2,   2,   2)  200  360: 200  360: 200  360
0.1 0.0498 0.1 -0.0498 -0.1 0.05 0.0491
0.15 0.0746 0.15 -0.0746 -0.15 0.0748 0.0739
0.225 0.111 0.225 -0.111 -0.225 0.112 0.111
0.338 0.166 0.337 -0.166 -0.337 0.166 0.165
0.506 0.245 0.506 -0.245 -0.506 0.245 0.244
0.759 0.355 0.759 -0.355 -0.759 0.355 0.354
1.14 0.494 1.14 -0.494 -1.14 0.494 0.494
1.71 0.644 1.71 -0.644 -1.71 0.644 0.644
2.56 0.771 2.56 -0.771 -2.56 0.772 0.771
3.84 0.858 3.84 -0.858 -3.84 0.884 0.858
5.77 0.91 5.77 -0.91 -5.77 0.938 0.91
8.65 0.94 8.65 -0.94 -8.65 1.45 0.94
13 0.959 13 -0.959 -13 1.69 0.959
19.5 0.972 19.5 -0.972 -19.5 1.44 0.972
29.2 0.981 29.2 -0.981 -29.2 1.28 0.981
43.8 0.987 43.8 -0.987 -43.8 1.18 0.987
0.1 0.499 0.0498 0.0107 0.499 -0.0498 0.0107
0.0323 0.5 0.0161 0.00849 0.5 -0.0161 0.00849
0.0104 0.5 0.0052 0.00828 0.5 -0.0052 0.00828
0.00336 0.5 0.00168 0.00826 0.5 -0.00168 0.00826
0.00108 0.5 0.000541 0.00826 0.5 -0.000541 0.00826
0.000349 0.5 0.000175 0.00826 0.5 -0.000175 0.00826
0.000113 0.5 5.63e-05 0.00826 0.5 -5.63e-05 0.00826
0HKL = (  -4,  -2,   1) : 0 0.05 : 0.1 0 : -1.37e-15 0.0501
1HKL = (  -4,  -2,   2) : 0.157 0.15 : 0.301 0.0476 : 0.157 0.151
2HKL = (  -4,  -1,   1) : 0.314 0.25 : 0.492 0.16 : 0.314 0.25
3HKL = (  -4,  -1,   2) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35
4HKL = (  -4,   0,   1) : 0.628 0.45 : 0.816 0.593 : 0.628 0.45
5HKL = (  -4,   0,   2) : 0.785 0.55 : 0.936 0.936 : 0.785 0.55
6HKL = (  -4,   0,   3) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65
7HKL = (  -4,   1,   1) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751
8HKL = (  -4,   1,   2) : 1.26 0.85 : 1.13 3.49 : 1.26 0.85
9HKL = (  -4,   2,   1) : 1.41 0.95 : 1.63 10.3 : 1.41 0.951
10HKL = (  -4,   2,   2) : 1.57 0.05 : -4.39e-09 0.1 : 1.57 0.0501
11HKL = (  -3,  -3,   1) : 1.73 0.15 : -0.0476 0.301 : 1.73 0.151
12HKL = (  -3,  -3,   2) : 1.88 0.25 : -0.16 0.492 : 1.88 0.25
13HKL = (  -3,  -2,   1) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35
14HKL = (  -3,  -2,   2) : 2.2 0.45 : -0.593 0.816 : 2.2 0.45
15HKL = (  -3,  -2,   3) : 2.36 0.55 : -0.936 0.936 : 2.36 0.55
16HKL = (  -3,  -1,   1) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65
17HKL = (  -3,  -1,   2) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751
18HKL = (  -3,  -1,   3) : 2.83 0.85 : -3.49 1.13 : 2.83 0.85
19HKL = (  -3,   0,   1) : 2.98 0.95 : -10.3 1.63 : 2.98 0.951
20HKL = (  -3,   0,   2) : 3.14 0.05 : -0.1 -8.78e-09 : -3.14 0.0501
21HKL = (  -3,   0,   3) : 3.3 0.15 : -0.301 -0.0476 : -2.98 0.151
22HKL = (  -3,   0,   4) : 3.46 0.25 : -0.492 -0.16 : -2.83 0.25
23HKL = (  -3,   1,   1) : 3.61 0.35 : -0.666 -0.34 : -2.67 0.35
24HKL = (  -3,   1,   2) : 3.77 0.45 : -0.816 -0.593 : -2.51 0.45
25HKL = (  -3,   1,   3) : 3.93 0.55 : -0.936 -0.936 : -2.36 0.55
26HKL = (  -3,   2,   1) : 4.08 0.65 : -1.02 -1.41 : -2.2 0.65
27HKL = (  -3,   2,   2) : 4.24 0.75 : -1.08 -2.12 : -2.04 0.751
28HKL = (  -3,   2,   3) : 4.4 0.85 : -1.13 -3.49 : -1.88 0.85
29HKL = (  -3,   3,   1) : 4.56 0.95 : -1.63 -10.3 : -1.73 0.951
30HKL = (  -3,   3,   2) : 4.71 0.05 : 1.2e-09 -0.1 : -1.57 0.0501
31HKL = (  -2,  -4,   1) : 4.87 0.15 : 0.0476 -0.301 : -1.41 0.151
32HKL = (  -2,  -4,   2) : 5.03 0.25 : 0.16 -0.492 : -1.26 0.25
33HKL = (  -2,  -3,   1) : 5.18 0.35 : 0.34 -0.666 : -1.1 0.35
34HKL = (  -2,  -3,   2) : 5.34 0.45 : 0.593 -0.816 : -0.942 0.45
35HKL = (  -2,  -3,   3) : 5.5 0.55 : 0.936 -0.936 : -0.785 0.55
36HKL = (  -2,  -2,   1) : 5.65 0.65 : 1.41 -1.02 : -0.628 0.65
37HKL = (  -2,  -2,   2) : 5.81 0.75 : 2.12 -1.08 : -0.471 0.751
38HKL = (  -2,  -2,   3) : 5.97 0.85 : 3.49 -1.13 : -0.314 0.85
39HKL = (  -2,  -2,   4) : 6.13 0.95 : 10.3 -1.63 : -0.157 0.951
40HKL = (  -2,  -1,   1) : 0 0.05 : 0.1 0 : -1.37e-15 0.0501
41HKL = (  -2,  -1,   2) : 0.157 0.15 : 0.301 0.0476 : 0.157 0.151
42HKL = (  -2,  -1,   3) : 0.314 0.25 : 0.492 0.16 : 0.314 0.25
43HKL = (  -2,  -1,   4) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35
44HKL = (  -2,   0,   1) : 0.628 0.45 : 0.816 0.593 : 0.628 0.45
45HKL = (  -2,   0,   2) : 0.785 0.55 : 0.936 0.936 : 0.785 0.55
46HKL = (  -2,   0,   3) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65
47HKL = (  -2,   0,   4) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751
48HKL = (  -2,   1,   1) : 1.26 0.85 : 1.13 3.49 : 1.26 0.85
49HKL = (  -2,   1,   2) : 1.41 0.95 : 1.63 10.3 : 1.41 0.951
50HKL = (  -2,   1,   3) : 1.57 0.05 : -4.39e-09 0.1 : 1.57 0.0501
51HKL = (  -2,   1,   4) : 1.73 0.15 : -0.0476 0.301 : 1.73 0.151
52HKL = (  -2,   2,   1) : 1.88 0.25 : -0.16 0.492 : 1.88 0.25
53HKL = (  -2,   2,   2) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35
54HKL = (  -2,   2,   3) : 2.2 0.45 : -0.593 0.816 : 2.2 0.45
55HKL = (  -2,   2,   4) : 2.36 0.55 : -0.936 0.936 : 2.36 0.55
56HKL = (  -2,   3,   1) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65
57HKL = (  -2,   3,   2) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751
58HKL = (  -2,   3,   3) : 2.83 0.85 : -3.49 1.13 : 2.83 0.85
59HKL = (  -2,   4,   1) : 2.98 0.95 : -10.3 1.63 : 2.98 0.951
60HKL = (  -2,   4,   2) : 3.14 0.05 : -0.1 -8.78e-09 : -3.14 0.0501
61HKL = (  -1,  -4,   1) : 3.3 0.15 : -0.301 -0.0476 : -2.98 0.151
62HKL = (  -1,  -4,   2) : 3.46 0.25 : -0.492 -0.16 : -2.83 0.25
63HKL = (  -1,  -3,   1) : 3.61 0.35 : -0.666 -0.34 : -2.67 0.35
64HKL = (  -1,  -3,   2) : 3.77 0.45 : -0.816 -0.593 : -2.51 0.45
65HKL = (  -1,  -3,   3) : 3.93 0.55 : -0.936 -0.936 : -2.36 0.55
66HKL = (  -1,  -2,   1) : 4.08 0.65 : -1.02 -1.41 : -2.2 0.65
67HKL = (  -1,  -2,   2) : 4.24 0.75 : -1.08 -2.12 : -2.04 0.751
68HKL = (  -1,  -2,   3) : 4.4 0.85 : -1.13 -3.49 : -1.88 0.85
69HKL = (  -1,  -2,   4) : 4.56 0.95 : -1.63 -10.3 : -1.73 0.951
70HKL = (  -1,  -1,   1) : 4.71 0.05 : 1.2e-09 -0.1 : -1.57 0.0501
71HKL = (  -1,  -1,   2) : 4.87 0.15 : 0.0476 -0.301 : -1.41 0.151
72HKL = (  -1,  -1,   3) : 5.03 0.25 : 0.16 -0.492 : -1.26 0.25
73HKL = (  -1,  -1,   4) : 5.18 0.35 : 0.34 -0.666 : -1.1 0.35
74HKL = (  -1,   0,   1) : 5.34 0.45 : 0.593 -0.816 : -0.942 0.45
75HKL = (  -1,   0,   2) : 5.5 0.55 : 0.936 -0.936 : -0.785 0.55
76HKL = (  -1,   0,   3) : 5.65 0.65 : 1.41 -1.02 : -0.628 0.65
77HKL = (  -1,   0,   4) : 5.81 0.75 : 2.12 -1.08 : -0.471 0.751
78HKL = (  -1,   1,   1) : 5.97 0.85 : 3.49 -1.13 : -0.314 0.85
79HKL = (  -1,   1,   2) : 6.13 0.95 : 10.3 -1.63 : -0.157 0.951
80HKL = (  -1,   1,   3) : 0 0.05 : 0.1 0 : -1.37e-15 0.0501
81HKL = (  -1,   1,   4) : 0.157 0.15 : 0.301 0.0476 : 0.157 0.151
82HKL = (  -1,   2,   1) : 0.314 0.25 : 0.492 0.16 : 0.314 0.25
83HKL = (  -1,   2,   2) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35
84HKL = (  -1,   2,   3) : 0.628 0.45 : 0.816 0.593 : 0.628 0.45
85HKL = (  -1,   2,   4) : 0.785 0.55 : 0.936 0.936 : 0.785 0.55
86HKL = (  -1,   3,   1) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65
87HKL = (  -1,   3,   2) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751
88HKL = (  -1,   3,   3) : 1.26 0.85 : 1.13 3.49 : 1.26 0.85
89HKL = (  -1,   4,   1) : 1.41 0.95 : 1.63 10.3 : 1.41 0.951
90HKL = (  -1,   4,   2) : 1.57 0.05 : -4.39e-09 0.1 : 1.57 0.0501
91HKL = (   0,  -4,   1) : 1.73 0.15 : -0.0476 0.301 : 1.73 0.151
92HKL = (   0,  -4,   2) : 1.88 0.25 : -0.16 0.492 : 1.88 0.25
93HKL = (   0,  -4,   3) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35
94HKL = (   0,  -3,   1) : 2.2 0.45 : -0.593 0.816 : 2.2 0.45
95HKL = (   0,  -3,   2) : 2.36 0.55 : -0.936 0.936 : 2.36 0.55
96HKL = (   0,  -3,   3) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65
97HKL = (   0,  -3,   4) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751
98HKL = (   0,  -2,   1) : 2.83 0.85 : -3.49 1.13 : 2.83 0.85
99HKL = (   0,  -2,   2) : 2.98 0.95 : -10.3 1.63 : 2.98 0.951
100HKL = (   0,  -2,   3) : 3.14 0.05 : -0.1 -8.78e-09 : -3.14 0.0501
101HKL = (   0,  -2,   4) : 3.3 0.15 : -0.301 -0.0476 : -2.98 0.151
102HKL = (   0,  -1,   1) : 3.46 0.25 : -0.492 -0.16 : -2.83 0.25
103HKL = (   0,  -1,   2) : 3.61 0.35 : -0.666 -0.34 : -2.67 0.35
104HKL = (   0,  -1,   3) : 3.77 0.45 : -0.816 -0.593 : -2.51 0.45
105HKL = (   0,  -1,   4) : 3.93 0.55 : -0.936 -0.936 : -2.36 0.55
106HKL = (   0,   0,   0) : 4.08 0.65 : -1.02 -1.41 : -2.2 0.65
107HKL = (   0,   0,   1) : 4.24 0.75 : -1.08 -2.12 : -2.04 0.751
108HKL = (   0,   0,   2) : 4.4 0.85 : -1.13 -3.49 : -1.88 0.85
109HKL = (   0,   0,   3) : 4.56 0.95 : -1.63 -10.3 : -1.73 0.951
110HKL = (   0,   0,   4) : 4.71 0.05 : 1.2e-09 -0.1 : -1.57 0.0501
111HKL = (   0,   0,   5) : 4.87 0.15 : 0.0476 -0.301 : -1.41 0.151
112HKL = (   0,   1,   0) : 5.03 0.25 : 0.16 -0.492 : -1.26 0.25
113HKL = (   0,   1,   1) : 5.18 0.35 : 0.34 -0.666 : -1.1 0.35
114HKL = (   0,   1,   2) : 5.34 0.45 : 0.593 -0.816 : -0.942 0.45
115HKL = (   0,   1,   3) : 5.5 0.55 : 0.936 -0.936 : -0.785 0.55
116HKL = (   0,   1,   4) : 5.65 0.65 : 1.41 -1.02 : -0.628 0.65
117HKL = (   0,   2,   0) : 5.81 0.75 : 2.12 -1.08 : -0.471 0.751
118HKL = (   0,   2,   1) : 5.97 0.85 : 3.49 -1.13 : -0.314 0.85
119HKL = (   0,   2,   2) : 6.13 0.95 : 10.3 -1.63 : -0.157 0.951
120HKL = (   0,   2,   3) : 0 0.05 : 0.1 0 : -1.37e-15 0.0501
121HKL = (   0,   2,   4) : 0.157 0.15 : 0.301 0.0476 : 0.157 0.151
122HKL = (   0,   3,   0) : 0.314 0.25 : 0.492 0.16 : 0.314 0.25
123HKL = (   0,   3,   1) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35
124HKL = (   0,   3,   2) : 0.628 0.45 : 0.816 0.593 : 0.628 0.45
125HKL = (   0,   3,   3) : 0.785 0.55 : 0.936 0.936 : 0.785 0.55
126HKL = (   0,   3,   4) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65
127HKL = (   0,   4,   0) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751
128HKL = (   0,   4,   1) : 1.26 0.85 : 1.13 3.49 : 1.26 0.85
129HKL = (   0,   4,   2) : 1.41 0.95 : 1.63 10.3 : 1.41 0.951
130HKL = (   0,   4,   3) : 1.57 0.05 : -4.39e-09 0.1 : 1.57 0.0501
131HKL = (   0,   5,   0) : 1.73 0.15 : -0.0476 0.301 : 1.73 0.151
132HKL = (   1,  -4,   0) : 1.88 0.25 : -0.16 0.492 : 1.88 0.25
133HKL = (   1,  -4,   1) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35
134HKL = (   1,  -4,   2) : 2.2 0.45 : -0.593 0.816 : 2.2 0.45
135HKL = (   1,  -3,   0) : 2.36 0.55 : -0.936 0.936 : 2.36 0.55
136HKL = (   1,  -3,   1) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65
137HKL = (   1,  -3,   2) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751
138HKL = (   1,  -3,   3) : 2.83 0.85 : -3.49 1.13 : 2.83 0.85
139HKL = (   1,  -2,   0) : 2.98 0.95 : -10.3 1.63 : 2.98 0.951
140HKL = (   1,  -2,   1) : 3.14 0.05 : -0.1 -8.78e-09 : -3.14 0.0501
141HKL = (   1,  -2,   2) : 3.3 0.15 : -0.301 -0.0476 : -2.98 0.151
142HKL = (   1,  -2,   3) : 3.46 0.25 : -0.492 -0.16 : -2.83 0.25
143HKL = (   1,  -2,   4) : 3.61 0.35 : -0.666 -0.34 : -2.67 0.35
144HKL = (   1,  -1,   0) : 3.77 0.45 : -0.816 -0.593 : -2.51 0.45
145HKL = (   1,  -1,   1) : 3.93 0.55 : -0.936 -0.936 : -2.36 0.55
146HKL = (   1,  -1,   2) : 4.08 0.65 : -1.02 -1.41 : -2.2 0.65
147HKL = (   1,  -1,   3) : 4.24 0.75 : -1.08 -2.12 : -2.04 0.751
148HKL = (   1,  -1,   4) : 4.4 0.85 : -1.13 -3.49 : -1.88 0.85
149HKL = (   1,   0,   0) : 4.56 0.95 : -1.63 -10.3 : -1.73 0.951
150HKL = (   1,   0,   1) : 4.71 0.05 : 1.2e-09 -0.1 : -1.57 0.0501
151HKL = (   1,   0,   2) : 4.87 0.15 : 0.0476 -0.301 : -1.41 0.151
152HKL = (   1,   0,   3) : 5.03 0.25 : 0.16 -0.492 : -1.26 0.25
153HKL = (   1,   0,   4) : 5.18 0.35 : 0.34 -0.666 : -1.1 0.35
154HKL = (   1,   1,   0) : 5.34 0.45 : 0.593 -0.816 : -0.942 0.45
155HKL = (   1,   1,   1) : 5.5 0.55 : 0.936 -0.936 : -0.785 0.55
156HKL = (   1,   1,   2) : 5.65 0.65 : 1.41 -1.02 : -0.628 0.65
157HKL = (   1,   1,   3) : 5.81 0.75 : 2.12 -1.08 : -0.471 0.751
158HKL = (   1,   1,   4) : 5.97 0.85 : 3.49 -1.13 : -0.314 0.85
159HKL = (   1,   2,   0) : 6.13 0.95 : 10.3 -1.63 : -0.157 0.951
160HKL = (   1,   2,   1) : 0 0.05 : 0.1 0 : -1.37e-15 0.0501
161HKL = (   1,   2,   2) : 0.157 0.15 : 0.301 0.0476 : 0.157 0.151
162HKL = (   1,   2,   3) : 0.314 0.25 : 0.492 0.16 : 0.314 0.25
163HKL = (   1,   2,   4) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35
164HKL = (   1,   3,   0) : 0.628 0.45 : 0.816 0.593 : 0.628 0.45
165HKL = (   1,   3,   1) : 0.785 0.55 : 0.936 0.936 : 0.785 0.55
166HKL = (   1,   3,   2) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65
167HKL = (   1,   3,   3) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751
168HKL = (   1,   4,   0) : 1.26 0.85 : 1.13 3.49 : 1.26 0.85
169HKL = (   1,   4,   1) : 1.41 0.95 : 1.63 10.3 : 1.41 0.951
170HKL = (   1,   4,   2) : 1.57 0.05 : -4.39e-09 0.1 : 1.57 0.0501
171HKL = (   2,  -4,   0) : 1.73 0.15 : -0.0476 0.301 : 1.73 0.151
172HKL = (   2,  -4,   1) : 1.88 0.25 : -0.16 0.492 : 1.88 0.25
173HKL = (   2,  -4,   2) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35
174HKL = (   2,  -3,   0) : 2.2 0.45 : -0.593 0.816 : 2.2 0.45
175HKL = (   2,  -3,   1) : 2.36 0.55 : -0.936 0.936 : 2.36 0.55
176HKL = (   2,  -3,   2) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65
177HKL = (   2,  -3,   3) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751
178HKL = (   2,  -2,   0) : 2.83 0.85 : -3.49 1.13 : 2.83 0.85
179HKL = (   2,  -2,   1) : 2.98 0.95 : -10.3 1.63 : 2.98 0.951
180HKL = (   2,  -2,   2) : 3.14 0.05 : -0.1 -8.78e-09 : -3.14 0.0501
181HKL = (   2,  -2,   3) : 3.3 0.15 : -0.301 -0.0476 : -2.98 0.151
182HKL = (   2,  -2,   4) : 3.46 0.25 : -0.492 -0.16 : -2.83 0.25
183HKL = (   2,  -1,   0) : 3.61 0.35 : -0.666 -0.34 : -2.67 0.35
184HKL = (   2,  -1,   1) : 3.77 0.45 : -0.816 -0.593 : -2.51 0.45
185HKL = (   2,  -1,   2) : 3.93 0.55 : -0.936 -0.936 : -2.36 0.55
186HKL = (   2,  -1,   3) : 4.08 0.65 : -1.02 -1.41 : -2.2 0.65
187HKL = (   2,  -1,   4) : 4.24 0.75 : -1.08 -2.12 : -2.04 0.751
188HKL = (   2,   0,   0) : 4.4 0.85 : -1.13 -3.49 : -1.88 0.85
189HKL = (   2,   0,   1) : 4.56 0.95 : -1.63 -10.3 : -1.73 0.951
190HKL = (   2,   0,   2) : 4.71 0.05 : 1.2e-09 -0.1 : -1.57 0.0501
191HKL = (   2,   0,   3) : 4.87 0.15 : 0.0476 -0.301 : -1.41 0.151
192HKL = (   2,   0,   4) : 5.03 0.25 : 0.16 -0.492 : -1.26 0.25
193HKL = (   2,   1,   0) : 5.18 0.35 : 0.34 -0.666 : -1.1 0.35
194HKL = (   2,   1,   1) : 5.34 0.45 : 0.593 -0.816 : -0.942 0.45
195HKL = (   2,   1,   2) : 5.5 0.55 : 0.936 -0.936 : -0.785 0.55
196HKL = (   2,   1,   3) : 5.65 0.65 : 1.41 -1.02 : -0.628 0.65
197HKL = (   2,   1,   4) : 5.81 0.75 : 2.12 -1.08 : -0.471 0.751
198HKL = (   2,   2,   0) : 5.97 0.85 : 3.49 -1.13 : -0.314 0.85
199HKL = (   2,   2,   1) : 6.13 0.95 : 10.3 -1.63 : -0.157 0.951
200HKL = (   2,   2,   2) : 0 0.05 : 0.1 0 : -1.37e-15 0.0501
201HKL = (   2,   2,   3) : 0.157 0.15 : 0.301 0.0476 : 0.157 0.151
202HKL = (   2,   2,   4) : 0.314 0.25 : 0.492 0.16 : 0.314 0.25
203HKL = (   2,   3,   0) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35
204HKL = (   2,   3,   1) : 0.628 0.45 : 0.816 0.593 : 0.628 0.45
205HKL = (   2,   3,   2) : 0.785 0.55 : 0.936 0.936 : 0.785 0.55
206HKL = (   2,   3,   3) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65
207HKL = (   2,   4,   0) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751
208HKL = (   2,   4,   1) : 1.26 0.85 : 1.13 3.49 : 1.26 0.85
209HKL = (   2,   4,   2) : 1.41 0.95 : 1.63 10.3 : 1.41 0.951
210HKL = (   3,  -4,   0) : 1.57 0.05 : -4.39e-09 0.1 : 1.57 0.0501
211HKL = (   3,  -3,   0) : 1.73 0.15 : -0.0476 0.301 : 1.73 0.151
212HKL = (   3,  -3,   1) : 1.88 0.25 : -0.16 0.492 : 1.88 0.25
213HKL = (   3,  -3,   2) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35
214HKL = (   3,  -2,   0) : 2.2 0.45 : -0.593 0.816 : 2.2 0.45
215HKL = (   3,  -2,   1) : 2.36 0.55 : -0.936 0.936 : 2.36 0.55
216HKL = (   3,  -2,   2) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65
217HKL = (   3,  -2,   3) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751
218HKL = (   3,  -1,   0) : 2.83 0.85 : -3.49 1.13 : 2.83 0.85
219HKL = (   3,  -1,   1) : 2.98 0.95 : -10.3 1.63 : 2.98 0.951
220HKL = (   3,  -1,   2) : 3.14 0.05 : -0.1 -8.78e-09 : -3.14 0.0501
221HKL = (   3,  -1,   3) : 3.3 0.15 : -0.301 -0.0476 : -2.98 0.151
222HKL = (   3,   0,   0) : 3.46 0.25 : -0.492 -0.16 : -2.83 0.25
223HKL = (   3,   0,   1) : 3.61 0.35 : -0.666 -0.34 : -2.67 0.35
224HKL = (   3,   0,   2) : 3.77 0.45 : -0.816 -0.593 : -2.51 0.45
225HKL = (   3,   0,   3) : 3.93 0.55 : -0.936 -0.936 : -2.36 0.55
226HKL = (   3,   0,   4) : 4.08 0.65 : -1.02 -1.41 : -2.2 0.65
227HKL = (   3,   1,   0) : 4.24 0.75 : -1.08 -2.12 : -2.04 0.751
228HKL = (   3,   1,   1) : 4.4 0.85 : -1.13 -3.49 : -1.88 0.85
229HKL = (   3,   1,   2) : 4.56 0.95 : -1.63 -10.3 : -1.73 0.951
230HKL = (   3,   1,   3) : 4.71 0.05 : 1.2e-09 -0.1 : -1.57 0.0501
231HKL = (   3,   2,   0) : 4.87 0.15 : 0.0476 -0.301 : -1.41 0.151
232HKL = (   3,   2,   1) : 5.03 0.25 : 0.16 -0.492 : -1.26 0.25
233HKL = (   3,   2,   2) : 5.18 0.35 : 0.34 -0.666 : -1.1 0.35
234HKL = (   3,   2,   3) : 5.34 0.45 : 0.593 -0.816 : -0.942 0.45
235HKL = (   3,   3,   0) : 5.5 0.55 : 0.936 -0.936 : -0.785 0.55
236HKL = (   3,   3,   1) : 5.65 0.65 : 1.41 -1.02 : -0.628 0.65
237HKL = (   3,   3,   2) : 5.81 0.75 : 2.12 -1.08 : -0.471 0.751
238HKL = (   3,   4,   0) : 5.97 0.85 : 3.49 -1.13 : -0.314 0.85
239HKL = (   4,  -3,   0) : 6.13 0.95 : 10.3 -1.63 : -0.157 0.951
240HKL = (   4,  -2,   0) : 0 0.05 : 0.1 0 : -1.37e-15 0.0501
241HKL = (   4,  -2,   1) : 0.157 0.15 : 0.301 0.0476 : 0.157 0.151
242HKL = (   4,  -2,   2) : 0.314 0.25 : 0.492 0.16 : 0.314 0.25
243HKL = (   4,  -1,   0) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35
244HKL = (   4,  -1,   1) : 0.628 0.45 : 0.816 0.593 : 0.628 0.45
245HKL = (   4,  -1,   2) : 0.785 0.55 : 0.936 0.936 : 0.785 0.55
246HKL = (   4,   0,   0) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65
247HKL = (   4,   0,   1) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751
248HKL = (   4,   0,   2) : 1.26 0.85 : 1.13 3.49 : 1.26 0.85
249HKL = (   4,   0,   3) : 1.41 0.95 : 1.63 10.3 : 1.41 0.951
250HKL = (   4,   1,   0) : 1.57 0.05 : -4.39e-09 0.1 : 1.57 0.0501
251HKL = (   4,   1,   1) : 1.73 0.15 : -0.0476 0.301 : 1.73 0.151
252HKL = (   4,   1,   2) : 1.88 0.25 : -0.16 0.492 : 1.88 0.25
253HKL = (   4,   2,   0) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35
254HKL = (   4,   2,   1) : 2.2 0.45 : -0.593 0.816 : 2.2 0.45
255HKL = (   4,   2,   2) : 2.36 0.55 : -0.936 0.936 : 2.36 0.55
256HKL = (   4,   3,   0) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65
257HKL = (   5,   0,   0) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751
Enter spacegroup: 146 9 3 R 3
0: x, y, z
1: -x+y, -x, z
2: -y, x-y, z
3: x+2/3, y+1/3, z+1/3
4: -x+y+2/3, -x+1/3, z+1/3
5: -y+2/3, x-y+1/3, z+1/3
6: x+1/3, y+2/3, z+2/3
7: -x+y+1/3, -x+2/3, z+2/3
8: -y+1/3, x-y+2/3, z+2/3
 Cell (   100,   100,   100,    90,    90,    90)
Vol1e+06
Orth mat
|       100, 6.123e-15, 6.123e-15|
|         0,       100, 1.608e-14|
|         0,         0,       100|
Frac mat
|      0.01,-6.123e-19,-6.123e-19|
|         0,      0.01,-1.608e-18|
|         0,         0,      0.01|
Prod mat
|         1, 1.661e-33, 1.444e-33|
|         0,         1, 7.969e-33|
|         0,         0,         1|
Real metric m00= 10000 m11= 10000 m22= 10000 m01=1.22461e-12 m02=1.22461e-12 m12=1.22461e-12
Reci metric m00=0.0001 m11=0.0001 m22=0.0001 m01=-3.21629e-20 m02=-3.21629e-20 m12=-3.21629e-20
146 9 3 R 3
0: x, y, z
1: -x+y, -x, z
2: -y, x-y, z
3: x+2/3, y+1/3, z+1/3
4: -x+y+2/3, -x+1/3, z+1/3
5: -y+2/3, x-y+1/3, z+1/3
6: x+1/3, y+2/3, z+2/3
7: -x+y+1/3, -x+2/3, z+2/3
8: -y+1/3, x-y+2/3, z+2/3
/spgr
/spgr/cell
/spgr/cell/hkl
/spgr/cell/hkl/myfphi
/spgr/cell/hkl/myfphi2
/spgr/cell/hkl/myfsig
/spgr/cell2
F_phi
F_sigF
9 1
0=0
1=1
2=2
3=3
4=4
5=5
6=6
7=7
8=8
9=9
10=10
11=11
12=12
13=13
14=14
15=15
16=16
17=17
18=18
19=19
20=20
21=21
22=22
23=23
24=24
25=25
26=26
27=27
28=28
29=29
30=30
31=31
32=32
33=33
34=34
35=35
36=36
37=37
38=38
39=39
 (-1,-1,0)  14 18.0001
 (-1,0,-1)  3 99
 (-1,1,1)  3 261
 (0,-1,1)  3 261
 (0,0,0)  0 0
 (0,1,-1)  3 99
 (1,-1,-1)  3 99
 (1,0,1)  3 261
 (1,1,0)  14 342
done fft
done fft
HKL = (  -2,  -2,   0)   26   18:  26   18:  26   18
HKL = (  -2,  -1,  -1)   23  279:  23  279:  23  279
HKL = (  -2,  -1,   2)   22  126:  22  126:  22  126
HKL = (  -2,   0,  -2)    5  315:   5  315:   5  315
HKL = (  -2,   0,   1)    6  162:   6  162:   6  162
HKL = (  -2,   1,   0)   14   18:  14   18:  14   18
HKL = (  -2,   2,  -1)    6  198:   6  198:   6  198
HKL = (  -2,   2,   2)    5   45:   5   45:   5   45
HKL = (  -1,  -2,  -2)   18  234:  18  234:  18  234
HKL = (  -1,  -2,   1)   17   81:  17   81:  17   81
HKL = (  -1,  -1,   0)   14  342:  14  342:  14  342
HKL = (  -1,   0,  -1)    3  261:   3  261:   3  261
HKL = (  -1,   0,   2)    4  108:   4  108:   4  108
HKL = (  -1,   1,  -2)    4  252:   4  252:   4  252
HKL = (  -1,   1,   1)    3   99:   3   99:   3   99
HKL = (  -1,   2,   0)   14  342:  14  342:  14  342
HKL = (   0,  -2,  -1)    6  198:   6  198:   6  198
HKL = (   0,  -2,   2)    5   45:   5   45:   5   45
HKL = (   0,  -1,  -2)    4  252:   4  252:   4  252
HKL = (   0,  -1,   1)    3   99:   3   99:   3   99
HKL = (   0,   0,   0)    0    0:1.72e-06    0:3.03e-07    0
HKL = (   0,   1,  -1)    3  261:   3  261:   3  261
HKL = (   0,   1,   2)    4  108:   4  108:   4  108
HKL = (   0,   2,  -2)    5  315:   5  315:   5  315
HKL = (   0,   2,   1)    6  162:   6  162:   6  162
HKL = (   1,  -2,   0)   14   18:  14   18:  14   18
HKL = (   1,  -1,  -1)    3  261:   3  261:   3  261
HKL = (   1,  -1,   2)    4  108:   4  108:   4  108
HKL = (   1,   0,  -2)    4  252:   4  252:   4  252
HKL = (   1,   0,   1)    3   99:   3   99:   3   99
HKL = (   1,   1,   0)   14   18:  14   18:  14   18
HKL = (   1,   2,  -1)   17  279:  17  279:  17  279
HKL = (   1,   2,   2)   18  126:  18  126:  18  126
HKL = (   2,  -2,  -2)    5  315:   5  315:   5  315
HKL = (   2,  -2,   1)    6  162:   6  162:   6  162
HKL = (   2,  -1,   0)   14  342:  14  342:  14  342
HKL = (   2,   0,  -1)    6  198:   6  198:   6  198
HKL = (   2,   0,   2)    5   45:   5   45:   5   45
HKL = (   2,   1,  -2)   22  234:  22  234:  22  234
HKL = (   2,   1,   1)   23   81:  23   81:  23   81
HKL = (   2,   2,   0)   26  342:  26  342:  26  342
0.1 0.0498 0.1 -0.0498 -0.1 0.05 0.0491
0.15 0.0746 0.15 -0.0746 -0.15 0.0748 0.0739
0.225 0.111 0.225 -0.111 -0.225 0.112 0.111
0.338 0.166 0.337 -0.166 -0.337 0.166 0.165
0.506 0.245 0.506 -0.245 -0.506 0.245 0.244
0.759 0.355 0.759 -0.355 -0.759 0.355 0.354
1.14 0.494 1.14 -0.494 -1.14 0.494 0.494
1.71 0.644 1.71 -0.644 -1.71 0.644 0.644
2.56 0.771 2.56 -0.771 -2.56 0.772 0.771
3.84 0.858 3.84 -0.858 -3.84 0.884 0.858
5.77 0.91 5.77 -0.91 -5.77 0.938 0.91
8.65 0.94 8.65 -0.94 -8.65 1.45 0.94
13 0.959 13 -0.959 -13 1.69 0.959
19.5 0.972 19.5 -0.972 -19.5 1.44 0.972
29.2 0.981 29.2 -0.981 -29.2 1.28 0.981
43.8 0.987 43.8 -0.987 -43.8 1.18 0.987
0.1 0.499 0.0498 0.0107 0.499 -0.0498 0.0107
0.0323 0.5 0.0161 0.00849 0.5 -0.0161 0.00849
0.0104 0.5 0.0052 0.00828 0.5 -0.0052 0.00828
0.00336 0.5 0.00168 0.00826 0.5 -0.00168 0.00826
0.00108 0.5 0.000541 0.00826 0.5 -0.000541 0.00826
0.000349 0.5 0.000175 0.00826 0.5 -0.000175 0.00826
0.000113 0.5 5.63e-05 0.00826 0.5 -5.63e-05 0.00826
0HKL = (   0,   0,   0) : 0 0.05 : 0.1 0 : -1.37e-15 0.0501
1HKL = (   0,   0,   3) : 0.157 0.15 : 0.301 0.0476 : 0.157 0.151
2HKL = (   0,   1,  -4) : 0.314 0.25 : 0.492 0.16 : 0.314 0.25
3HKL = (   0,   1,  -1) : 0.471 0.35 : 0.666 0.34 : 0.471 0.35
4HKL = (   0,   1,   2) : 0.628 0.45 : 0.816 0.593 : 0.628 0.45
5HKL = (   0,   2,  -2) : 0.785 0.55 : 0.936 0.936 : 0.785 0.55
6HKL = (   0,   2,   1) : 0.942 0.65 : 1.02 1.41 : 0.942 0.65
7HKL = (   0,   2,   4) : 1.1 0.75 : 1.08 2.12 : 1.1 0.751
8HKL = (   0,   3,  -3) : 1.26 0.85 : 1.13 3.49 : 1.26 0.85
9HKL = (   0,   3,   0) : 1.41 0.95 : 1.63 10.3 : 1.41 0.951
10HKL = (   0,   3,   3) : 1.57 0.05 : -4.39e-09 0.1 : 1.57 0.0501
11HKL = (   0,   4,  -1) : 1.73 0.15 : -0.0476 0.301 : 1.73 0.151
12HKL = (   0,   4,   2) : 1.88 0.25 : -0.16 0.492 : 1.88 0.25
13HKL = (   1,   1,  -3) : 2.04 0.35 : -0.34 0.666 : 2.04 0.35
14HKL = (   1,   1,   0) : 2.2 0.45 : -0.593 0.816 : 2.2 0.45
15HKL = (   1,   1,   3) : 2.36 0.55 : -0.936 0.936 : 2.36 0.55
16HKL = (   1,   2,  -4) : 2.51 0.65 : -1.41 1.02 : 2.51 0.65
17HKL = (   1,   2,  -1) : 2.67 0.75 : -2.12 1.08 : 2.67 0.751
18HKL = (   1,   2,   2) : 2.83 0.85 : -3.49 1.13 : 2.83 0.85
19HKL = (   1,   3,  -2) : 2.98 0.95 : -10.3 1.63 : 2.98 0.951
20HKL = (   1,   3,   1) : 3.14 0.05 : -0.1 -8.78e-09 : -3.14 0.0501
21HKL = (   1,   4,   0) : 3.3 0.15 : -0.301 -0.0476 : -2.98 0.151
22HKL = (   2,   1,  -2) : 3.46 0.25 : -0.492 -0.16 : -2.83 0.25
23HKL = (   2,   1,   1) : 3.61 0.35 : -0.666 -0.34 : -2.67 0.35
24HKL = (   2,   1,   4) : 3.77 0.45 : -0.816 -0.593 : -2.51 0.45
25HKL = (   2,   2,  -3) : 3.93 0.55 : -0.936 -0.936 : -2.36 0.55
26HKL = (   2,   2,   0) : 4.08 0.65 : -1.02 -1.41 : -2.2 0.65
27HKL = (   2,   2,   3) : 4.24 0.75 : -1.08 -2.12 : -2.04 0.751
28HKL = (   2,   3,  -1) : 4.4 0.85 : -1.13 -3.49 : -1.88 0.85
29HKL = (   2,   3,   2) : 4.56 0.95 : -1.63 -10.3 : -1.73 0.951
30HKL = (   2,   4,  -2) : 4.71 0.05 : 1.2e-09 -0.1 : -1.57 0.0501
31HKL = (   2,   4,   1) : 4.87 0.15 : 0.0476 -0.301 : -1.41 0.151
32HKL = (   3,   1,  -1) : 5.03 0.25 : 0.16 -0.492 : -1.26 0.25
33HKL = (   3,   1,   2) : 5.18 0.35 : 0.34 -0.666 : -1.1 0.35
34HKL = (   3,   2,  -2) : 5.34 0.45 : 0.593 -0.816 : -0.942 0.45
35HKL = (   3,   2,   1) : 5.5 0.55 : 0.936 -0.936 : -0.785 0.55
36HKL = (   3,   3,   0) : 5.65 0.65 : 1.41 -1.02 : -0.628 0.65
37HKL = (   4,   1,   0) : 5.81 0.75 : 2.12 -1.08 : -0.471 0.751
38HKL = (   4,   2,  -1) : 5.97 0.85 : 3.49 -1.13 : -0.314 0.85
39HKL = (   4,   2,   2) : 6.13 0.95 : 10.3 -1.63 : -0.157 0.951
Enter spacegroup: 1 1 1 P 1
0: x, y, z
1 0 0 3825
1 0 1 3825
1 0 2 3825
1 0 3 3825
1 0 4 3825
1 0 5 3825
1 0 6 3825
1 0 7 3825
1 0 8 3825
P 1
-0.0001 -0.0001 -0.0001
0.9999 0.9999 0.9999
0
  0 11111111
  1 11111111
  2 11111111
  3 11111111
  4 11111111
  5 11111111
  6 11111111
  7 11111111
1
  0 11111111
  1 11111111
  2 11111111
  3 11111111
  4 11111111
  5 11111111
  6 11111111
  7 11111111
2
  0 11111111
  1 11111111
  2 11111111
  3 11111111
  4 11111111
  5 11111111
  6 11111111
  7 11111111
3
  0 11111111
  1 11111111
  2 11111111
  3 11111111
  4 11111111
  5 11111111
  6 11111111
  7 11111111
4
  0 11111111
  1 11111111
  2 11111111
  3 11111111
  4 11111111
  5 11111111
  6 11111111
  7 11111111
5
  0 11111111
  1 11111111
  2 11111111
  3 11111111
  4 11111111
  5 11111111
  6 11111111
  7 11111111
6
  0 11111111
  1 11111111
  2 11111111
  3 11111111
  4 11111111
  5 11111111
  6 11111111
  7 11111111
7
  0 11111111
  1 11111111
  2 11111111
  3 11111111
  4 11111111
  5 11111111
  6 11111111
  7 11111111
512 512 512 1
N 512
0
  0    0   1   2   3   4   5   6   7
  1   10  11  12  13  14  15  16  17
  2   20  21  22  23  24  25  26  27
  3   30  31  32  33  34  35  36  37
  4   40  41  42  43  44  45  46  47
  5   50  51  52  53  54  55  56  57
  6   60  61  62  63  64  65  66  67
  7   70  71  72  73  74  75  76  77
1
  0  100 101 102 103 104 105 106 107
  1  110 111 112 113 114 115 116 117
  2  120 121 122 123 124 125 126 127
  3  130 131 132 133 134 135 136 137
  4  140 141 142 143 144 145 146 147
  5  150 151 152 153 154 155 156 157
  6  160 161 162 163 164 165 166 167
  7  170 171 172 173 174 175 176 177
2
  0  200 201 202 203 204 205 206 207
  1  210 211 212 213 214 215 216 217
  2  220 221 222 223 224 225 226 227
  3  230 231 232 233 234 235 236 237
  4  240 241 242 243 244 245 246 247
  5  250 251 252 253 254 255 256 257
  6  260 261 262 263 264 265 266 267
  7  270 271 272 273 274 275 276 277
3
  0  300 301 302 303 304 305 306 307
  1  310 311 312 313 314 315 316 317
  2  320 321 322 323 324 325 326 327
  3  330 331 332 333 334 335 336 337
  4  340 341 342 343 344 345 346 347
  5  350 351 352 353 354 355 356 357
  6  360 361 362 363 364 365 366 367
  7  370 371 372 373 374 375 376 377
4
  0  400 401 402 403 404 405 406 407
  1  410 411 412 413 414 415 416 417
  2  420 421 422 423 424 425 426 427
  3  430 431 432 433 434 435 436 437
  4  440 441 442 443 444 445 446 447
  5  450 451 452 453 454 455 456 457
  6  460 461 462 463 464 465 466 467
  7  470 471 472 473 474 475 476 477
5
  0  500 501 502 503 504 505 506 507
  1  510 511 512 513 514 515 516 517
  2  520 521 522 523 524 525 526 527
  3  530 531 532 533 534 535 536 537
  4  540 541 542 543 544 545 546 547
  5  550 551 552 553 554 555 556 557
  6  560 561 562 563 564 565 566 567
  7  570 571 572 573 574 575 576 577
6
  0  600 601 602 603 604 605 606 607
  1  610 611 612 613 614 615 616 617
  2  620 621 622 623 624 625 626 627
  3  630 631 632 633 634 635 636 637
  4  640 641 642 643 644 645 646 647
  5  650 651 652 653 654 655 656 657
  6  660 661 662 663 664 665 666 667
  7  670 671 672 673 674 675 676 677
7
  0  700 701 702 703 704 705 706 707
  1  710 711 712 713 714 715 716 717
  2  720 721 722 723 724 725 726 727
  3  730 731 732 733 734 735 736 737
  4  740 741 742 743 744 745 746 747
  5  750 751 752 753 754 755 756 757
  6  760 761 762 763 764 765 766 767
  7  770 771 772 773 774 775 776 777
Enter spacegroup: 19 4 4 P 2ac 2ab
0: x, y, z
1: x+1/2, -y+1/2, -z
2: -x, y+1/2, -z+1/2
3: -x+1/2, -y, z+1/2
1 0 0 0
1 0 1 90
1 0 2 0
1 0 3 90
1 0 4 0
1 0 5 90
1 0 6 0
1 0 7 90
1 0 8 0
P 21 21 21
-0.0001 -0.0001 -0.0001
0.9999 0.2501 0.9999
0
  0 11111111
  1 11111111
  2 11111111
  3 00000000
  4 00000000
  5 00000000
  6 00000000
  7 00000000
1
  0 11111111
  1 11111111
  2 11111111
  3 00000000
  4 00000000
  5 00000000
  6 00000000
  7 00000000
2
  0 11110000
  1 11111111
  2 11111111
  3 00000000
  4 00000000
  5 00000000
  6 00000000
  7 00000000
3
  0 00000000
  1 11111111
  2 11111111
  3 00000000
  4 00000000
  5 00000000
  6 00000000
  7 00000000
4
  0 00000000
  1 11111111
  2 00000000
  3 00000000
  4 00000000
  5 00000000
  6 00000000
  7 00000000
5
  0 11111111
  1 11111111
  2 00000000
  3 00000000
  4 00000000
  5 00000000
  6 00000000
  7 00000000
6
  0 11110000
  1 11111111
  2 00000000
  3 00000000
  4 00000000
  5 00000000
  6 00000000
  7 00000000
7
  0 00000000
  1 11111111
  2 00000000
  3 00000000
  4 00000000
  5 00000000
  6 00000000
  7 00000000
512 512 128 4
N 512
0
  0    0   1   2   3   4   5   6   7
  1   10  11  12  13  14  15  16  17
  2   20  21  22  23  24  25  26  27
  3  410 417 416 415 414 413 412 411
  4    4   3   2   1   0   7   6   5
  5   14  13  12  11  10  17  16  15
  6   24  23  22  21  20  27  26  25
  7  414 415 416 417 410 411 412 413
1
  0  100 101 102 103 104 105 106 107
  1  110 111 112 113 114 115 116 117
  2  120 121 122 123 124 125 126 127
  3  510 517 516 515 514 513 512 511
  4  500 507 506 505 504 503 502 501
  5  714 713 712 711 710 717 716 715
  6  324 325 326 327 320 321 322 323
  7  314 315 316 317 310 311 312 313
2
  0  200 201 202 203 200 201 202 203
  1  210 211 212 213 214 215 216 217
  2  220 221 222 223 224 225 226 227
  3  610 617 616 615 614 613 612 611
  4  600 603 602 601 600 603 602 601
  5  614 613 612 611 610 617 616 615
  6  224 225 226 227 220 221 222 223
  7  214 215 216 217 210 211 212 213
3
  0  104 105 106 107 100 101 102 103
  1  310 311 312 313 314 315 316 317
  2  320 321 322 323 324 325 326 327
  3  710 717 716 715 714 713 712 711
  4  504 503 502 501 500 507 506 505
  5  514 513 512 511 510 517 516 515
  6  124 125 126 127 120 121 122 123
  7  114 115 116 117 110 111 112 113
4
  0    4   5   6   7   0   1   2   3
  1  410 411 412 413 414 415 416 417
  2   20  27  26  25  24  23  22  21
  3   10  17  16  15  14  13  12  11
  4    0   7   6   5   4   3   2   1
  5  414 413 412 411 410 417 416 415
  6   24  25  26  27  20  21  22  23
  7   14  15  16  17  10  11  12  13
5
  0  500 501 502 503 504 505 506 507
  1  510 511 512 513 514 515 516 517
  2  120 127 126 125 124 123 122 121
  3  110 117 116 115 114 113 112 111
  4  100 107 106 105 104 103 102 101
  5  314 313 312 311 310 317 316 315
  6  324 323 322 321 320 327 326 325
  7  714 715 716 717 710 711 712 713
6
  0  600 601 602 603 600 601 602 603
  1  610 611 612 613 614 615 616 617
  2  220 227 226 225 224 223 222 221
  3  210 217 216 215 214 213 212 211
  4  200 203 202 201 200 203 202 201
  5  214 213 212 211 210 217 216 215
  6  224 223 222 221 220 227 226 225
  7  614 615 616 617 610 611 612 613
7
  0  504 505 506 507 500 501 502 503
  1  710 711 712 713 714 715 716 717
  2  320 327 326 325 324 323 322 321
  3  310 317 316 315 314 313 312 311
  4  104 103 102 101 100 107 106 105
  5  114 113 112 111 110 117 116 115
  6  124 123 122 121 120 127 126 125
  7  514 515 516 517 510 511 512 513
Enter spacegroup: 210 96 24 F 4d 2 3
0: x, y, z
1: -y+1/4, x+1/4, z+1/4
2: y+1/4, x+1/4, -z+1/4
3: -y+1/4, -x+1/4, -z+1/4
4: x, -y, -z
5: -x, y, -z
6: -x+1/4, -z+1/4, -y+1/4
7: -z, x, -y
8: z, -x, -y
9: x+1/4, z+1/4, -y+1/4
10: y, -z, -x
11: -z+1/4, -y+1/4, -x+1/4
12: z+1/4, y+1/4, -x+1/4
13: -y, z, -x
14: -y, -z, x
15: z+1/4, -y+1/4, x+1/4
16: -z+1/4, y+1/4, x+1/4
17: y, z, x
18: x+1/4, -z+1/4, y+1/4
19: -z, -x, y
20: z, x, y
21: -x+1/4, z+1/4, y+1/4
22: y+1/4, -x+1/4, z+1/4
23: -x, -y, z
24: x+1/2, y+1/2, z
25: -y+3/4, x+3/4, z+1/4
26: y+3/4, x+3/4, -z+1/4
27: -y+3/4, -x+3/4, -z+1/4
28: x+1/2, -y+1/2, -z
29: -x+1/2, y+1/2, -z
30: -x+3/4, -z+1/4, -y+3/4
31: -z, x+1/2, -y+1/2
32: z, -x+1/2, -y+1/2
33: x+3/4, z+1/4, -y+3/4
34: y+1/2, -z, -x+1/2
35: -z+1/4, -y+3/4, -x+3/4
36: z+1/4, y+3/4, -x+3/4
37: -y+1/2, z, -x+1/2
38: -y+1/2, -z, x+1/2
39: z+1/4, -y+3/4, x+3/4
40: -z+1/4, y+3/4, x+3/4
41: y+1/2, z, x+1/2
42: x+3/4, -z+1/4, y+3/4
43: -z, -x+1/2, y+1/2
44: z, x+1/2, y+1/2
45: -x+3/4, z+1/4, y+3/4
46: y+3/4, -x+3/4, z+1/4
47: -x+1/2, -y+1/2, z
48: x+1/2, y, z+1/2
49: -y+1/4, x+3/4, z+3/4
50: y+1/4, x+3/4, -z+3/4
51: -y+1/4, -x+3/4, -z+3/4
52: x+1/2, -y, -z+1/2
53: -x+1/2, y, -z+1/2
54: -x+3/4, -z+3/4, -y+1/4
55: -z+1/2, x+1/2, -y
56: z+1/2, -x+1/2, -y
57: x+3/4, z+3/4, -y+1/4
58: y, -z+1/2, -x+1/2
59: -z+3/4, -y+1/4, -x+3/4
60: z+3/4, y+1/4, -x+3/4
61: -y, z+1/2, -x+1/2
62: -y, -z+1/2, x+1/2
63: z+3/4, -y+1/4, x+3/4
64: -z+3/4, y+1/4, x+3/4
65: y, z+1/2, x+1/2
66: x+3/4, -z+3/4, y+1/4
67: -z+1/2, -x+1/2, y
68: z+1/2, x+1/2, y
69: -x+3/4, z+3/4, y+1/4
70: y+1/4, -x+3/4, z+3/4
71: -x+1/2, -y, z+1/2
72: x, y+1/2, z+1/2
73: -y+3/4, x+1/4, z+3/4
74: y+3/4, x+1/4, -z+3/4
75: -y+3/4, -x+1/4, -z+3/4
76: x, -y+1/2, -z+1/2
77: -x, y+1/2, -z+1/2
78: -x+1/4, -z+3/4, -y+3/4
79: -z+1/2, x, -y+1/2
80: z+1/2, -x, -y+1/2
81: x+1/4, z+3/4, -y+3/4
82: y+1/2, -z+1/2, -x
83: -z+3/4, -y+3/4, -x+1/4
84: z+3/4, y+3/4, -x+1/4
85: -y+1/2, z+1/2, -x
86: -y+1/2, -z+1/2, x
87: z+3/4, -y+3/4, x+1/4
88: -z+3/4, y+3/4, x+1/4
89: y+1/2, z+1/2, x
90: x+1/4, -z+3/4, y+3/4
91: -z+1/2, -x, y+1/2
92: z+1/2, x, y+1/2
93: -x+1/4, z+3/4, y+3/4
94: y+3/4, -x+1/4, z+3/4
95: -x, -y+1/2, z+1/2
1 0 0 0
1 0 1 0
1 0 2 0
1 0 3 0
1 0 4 0
1 0 5 0
1 0 6 0
1 0 7 0
1 0 8 0
F 41 3 2
-0.0001 -0.0001 -0.0001
0.1251 0.1251 0.9999
0
  0 1222212000
  1 01210000
  2 00000000
  3 00000000
  4 00000000
  5 00000000
  6 00000000
  7 00000000
1
  0 00200000
  1 06030600
  2 00000000
  3 00000000
  4 00000000
  5 00000000
  6 00000000
  7 00000000
2
  0 00000000
  1 00000000
  2 00000000
  3 00000000
  4 00000000
  5 00000000
  6 00000000
  7 00000000
3
  0 00000000
  1 00000000
  2 00000000
  3 00000000
  4 00000000
  5 00000000
  6 00000000
  7 00000000
4
  0 00000000
  1 00000000
  2 00000000
  3 00000000
  4 00000000
  5 00000000
  6 00000000
  7 00000000
5
  0 00000000
  1 00000000
  2 00000000
  3 00000000
  4 00000000
  5 00000000
  6 00000000
  7 00000000
6
  0 00000000
  1 00000000
  2 00000000
  3 00000000
  4 00000000
  5 00000000
  6 00000000
  7 00000000
7
  0 00000000
  1 00000000
  2 00000000
  3 00000000
  4 00000000
  5 00000000
  6 00000000
  7 00000000
512 512 12 96
N 512
0
  0    0   1   2   3   4   3   2   1
  1    1  11  12  13   3  13  12  11
  2    2 102   2 102   2 102   2 102
  3    3  13  12  11   1  11  12  13
  4    4   3   2   1   0   1   2   3
  5    3  13  12  11   1  11  12  13
  6    2 102   2 102   2 102   2 102
  7    1  11  12  13   3  13  12  11
1
  0    1  11 102  13   3  13 102  11
  1   11 111  11 113  13 115  13 113
  2   12  11   1  11  12  13   3  13
  3   13 113  11 111  11 113  13 115
  4    3  13 102  11   1  11 102  13
  5   13 115  13 113  11 111  11 113
  6   12  13   3  13  12  11   1  11
  7   11 113  13 115  13 113  11 111
2
  0    2  12   2  12   2  12   2  12
  1  102  11   1  11 102  13   3  13
  2    2   1   0   1   2   3   4   3
  3  102  11   1  11 102  13   3  13
  4    2  12   2  12   2  12   2  12
  5  102  13   3  13 102  11   1  11
  6    2   3   4   3   2   1   0   1
  7  102  13   3  13 102  11   1  11
3
  0    3  13 102  11   1  11 102  13
  1   13 113  11 111  11 113  13 115
  2   12  11   1  11  12  13   3  13
  3   11 111  11 113  13 115  13 113
  4    1  11 102  13   3  13 102  11
  5   11 113  13 115  13 113  11 111
  6   12  13   3  13  12  11   1  11
  7   13 115  13 113  11 111  11 113
4
  0    4   3   2   1   0   1   2   3
  1    3  13  12  11   1  11  12  13
  2    2 102   2 102   2 102   2 102
  3    1  11  12  13   3  13  12  11
  4    0   1   2   3   4   3   2   1
  5    1  11  12  13   3  13  12  11
  6    2 102   2 102   2 102   2 102
  7    3  13  12  11   1  11  12  13
5
  0    3  13 102  11   1  11 102  13
  1   13 115  13 113  11 111  11 113
  2   12  13   3  13  12  11   1  11
  3   11 113  13 115  13 113  11 111
  4    1  11 102  13   3  13 102  11
  5   11 111  11 113  13 115  13 113
  6   12  11   1  11  12  13   3  13
  7   13 113  11 111  11 113  13 115
6
  0    2  12   2  12   2  12   2  12
  1  102  13   3  13 102  11   1  11
  2    2   3   4   3   2   1   0   1
  3  102  13   3  13 102  11   1  11
  4    2  12   2  12   2  12   2  12
  5  102  11   1  11 102  13   3  13
  6    2   1   0   1   2   3   4   3
  7  102  11   1  11 102  13   3  13
7
  0    1  11 102  13   3  13 102  11
  1   11 113  13 115  13 113  11 111
  2   12  13   3  13  12  11   1  11
  3   13 115  13 113  11 111  11 113
  4    3  13 102  11   1  11 102  13
  5   13 113  11 111  11 113  13 115
  6   12  11   1  11  12  13   3  13
  7   11 111  11 113  13 115  13 113
/unnamed/unnamed 1/unnamed 1/GerE native and MAD..
/unnamed/unnamed 1/unnamed 1/GerE native and MAD../xtal
/unnamed/unnamed 1/unnamed 1/GerE native and MAD../xtal/dset
/unnamed/unnamed 1/unnamed 1/GerE native and MAD../xtal/dset/myanom
/unnamed/unnamed 1/unnamed 1/GerE native and MAD../unnamed_crystal1
/unnamed/unnamed 1/unnamed 1/GerE native and MAD../unnamed_crystal1/native
/unnamed/unnamed 1/unnamed 1/GerE native and MAD../unnamed_crystal1/native/[FP SIGFP]
/unnamed/unnamed 1/unnamed 1/GerE native and MAD../newproj
/unnamed/unnamed 1/unnamed 1/GerE native and MAD../newproj/newcryst
/unnamed/unnamed 1/unnamed 1/GerE native and MAD../newproj/newcryst/newdset
0 70.7423 2.07666 103.365 nan nan
100 nan nan 73.3389 nan nan
200 203.057 8.09188 168.066 195.651 nan
0 70.7423 2.07666
1 210.693 5.80592
2 155.308 4.17265
3 243.38 4.32522
4 166.253 3.23629
5 159.286 2.8669
6 518.022 9.8943
7 262.124 5.12788
8 98.9633 2.1326
9 273.992 4.65402
10 370.863 7.19511
11 498.77 19.3494
12 134.468 4.71436
13 200.691 6.55325
14 153.816 4.45381
15 302.506 8.90047
16 340.611 8.26537
17 169.787 3.86266
18 205.747 4.30168
19 251.76 4.90499
20 463.756 7.79415
21 400.014 9.88921
23 201.949 5.6487
24 387.946 9.68582
25 410.748 10.6504
26 294.74 6.37374
27 353.49 7.74755
28 73.1097 2.02682
29 585.084 11.582
30 143.967 2.45953
34 236.906 6.9979
35 14.4916 6.09006
36 11.3722 5.14616
38 258.366 7.98493
39 429.828 14.0028
40 240.329 4.95254
41 187.062 3.94724
42 56.5045 1.89671
43 180.542 4.02937
44 261.733 5.5876
45 294.5 5.86326
49 457.419 10.8841
50 408.232 7.93283
51 341.198 5.77211
52 440.2 10.4069
53 197.765 5.38436
54 420.706 11.721
55 106.306 2.13348
56 194.349 3.83442
57 234.073 4.29427
58 335.054 6.4002
59 303.984 6.0466
64 291.639 9.07427
65 317.031 9.44291
69 225.314 5.81655
70 154.913 2.99977
71 288.161 5.09836
72 132.212 3.28277
73 270.867 7.69138
74 420.558 7.30269
75 157.846 2.67657
76 425.136 7.88306
81 303.355 7.07044
82 235.122 4.49281
85 91.2913 1.9943
86 316.887 8.34726
87 530.741 9.12017
88 430.57 7.2387
89 80.7979 1.79496
90 372.999 14.1441
91 503.073 7.7872
96 331.679 9.73111
97 62.4678 1.99793
98 105.752 3.39542
103 305.358 6.18893
104 198.384 4.71641
105 268.25 11.0835
106 231.659 5.19082
107 172.524 4.72967
108 94.981 1.47028
109 93.3357 1.70497
110 83.3719 1.68722
115 314.922 10.0509
116 491.145 18.3558
117 167.1 5.96173
121 214.949 4.98368
122 444.516 9.67995
123 452.517 9.67054
124 81.2368 1.80138
125 264.452 5.70006
126 370.153 6.105
127 674.266 10.0882
132 108.77 5.6867
133 266.765 12.0651
134 372.003 17.3403
140 51.9305 1.81548
141 103.811 3.28859
144 327.009 7.31659
145 173.559 4.38475
146 110.773 2.41283
147 290.128 5.66391
148 642.149 12.929
149 526.596 7.82135
155 308.841 8.61132
156 345.791 7.05095
161 375.585 14.2029
162 147.241 3.22654
163 211.339 4.72662
164 288.753 5.37698
165 196.511 3.84674
166 538.714 9.78599
167 54.297 1.31499
168 159.746 2.85775
174 517.104 15.8256
175 141.013 6.20604
180 295.773 8.14584
181 261.333 5.36355
182 300.642 6.1451
183 103.713 3.26925
184 321.54 9.53196
185 233.288 7.32277
186 95.9327 2.61227
187 150.844 3.43964
188 232.77 4.47198
189 325.122 6.78508
194 105.797 3.0312
195 215.867 3.981
196 157.743 3.71017
200 203.057 8.09188
201 394.169 7.83464
202 107.406 1.96361
203 411.194 9.23368
204 306.616 5.85685
205 146.474 3.8123
206 395.729 7.2991
211 215.018 5.86235
212 585.139 14.7887
213 291.975 7.5276
217 275.749 6.78104
218 179.005 3.74607
219 373.339 5.66859
220 110.461 3.21128
221 214.323 6.83426
222 114.248 2.31653
223 230.495 4.87174
224 118.638 2.09394
228 210.829 4.78403
229 426.965 6.8321
230 564.92 8.57438
231 36.0392 2.52454
232 164.199 3.54009
233 84.9836 2.38758
234 363.713 6.36501
235 353.324 6.8924
236 244.725 4.93726
237 637.017 9.15928
238 180.283 3.57325
242 33.5657 2.46268
243 126.998 3.07574
244 126.06 2.7935
246 181.903 6.19685
247 160.701 3.6419
248 220.378 4.20392
249 188.278 3.39476
250 51.9949 1.6333
251 391.744 6.74726
252 171.885 3.29861
253 380.432 6.03178
254 235.13 5.96829
255 416.849 9.22704
256 333.567 8.75232
257 209.151 4.33178
258 406.056 6.72193
259 265.519 5.60743
260 601.759 10.4998
261 285.782 4.78037
262 392.427 6.31677
263 109.362 3.72237
264 454.01 20.3205
265 276.036 6.50774
266 109.41 2.2785
267 332.846 8.06969
268 212.278 4.87651
269 127.946 2.59437
270 493.986 8.57711
271 120.353 2.35367
272 357.281 5.76326
273 103.811 2.43831
274 226.272 4.31441
275 250.711 4.19798
276 148.369 2.28919
277 278.103 5.30523
278 500.028 9.48356
279 100.929 8.23301
280 577.698 12.9814
281 67.3843 1.68901

----------------------------------------
0.00446518 0.111109
0.110185 HKL = ( -36,   0,   1) 8192.51 11692.8 1346.37 7982.92
0.105365 HKL = ( -33,   7,   1) 8192.51 12590.2 2913.58 8458.8
0.0934704 HKL = ( -31,   5,   8) 13755.8 15111 11379.2 12650.3
0.10341 HKL = ( -30,  10,   5) 9974.24 12973.7 3834.92 8858.62
0.0978661 HKL = ( -28,   0,  15) 9974.24 14125.5 7472.48 10581.5
0.0991349 HKL = ( -27,   1,  16) 9974.24 13853.1 6504.81 10045.1
0.100512 HKL = ( -26,   0,  17) 9974.24 13563.5 5544.68 9642.15
0.0532501 HKL = ( -25,   1,   1) 37852.8 28009.2 30216.8 39262.4
0.0972679 HKL = ( -25,  13,   1) 9974.24 14255.7 7955.4 10822.9
0.104094 HKL = ( -24,   8,  16) 8192.51 12838.2 3491.9 8696.31
0.0583518 HKL = ( -23,   7,   4) 37852.8 25900.3 31404.2 35642.7
0.0711351 HKL = ( -22,   2,  14) 26731.9 21287.5 30750.2 28509.8
0.0974844 HKL = ( -22,  14,   7) 9974.24 14208.4 7778.66 10744.7
0.075347 HKL = ( -21,   9,  11) 26731.9 19955.3 28627.6 26591.3
0.0590435 HKL = ( -20,   4,  12) 37852.8 25626.9 31530.5 35036.2
0.108763 HKL = ( -20,  16,   8) 8192.51 11950.6 1715.28 8050.22
0.104907 HKL = ( -19,   9,  18) 8192.51 12679 3113.32 8542.95
0.0375176 HKL = ( -18,   4,   7) 18542.4 35656.1 27503.8 15740.9
0.104818 HKL = ( -18,  14,  13) 8192.51 12696.4 3153.4 8561.51
0.0469375 HKL = ( -17,   9,   4) 32508.1 30857.8 28623.8 40378.7
0.0314355 HKL = ( -16,   2,   8) 18542.4 39143.7 28522.2 9874.69
0.0607448 HKL = ( -16,  12,   4) 30117.7 24966.6 31787.3 33279.4
0.044314 HKL = ( -15,   5,  11) 32508.1 32125.2 28089.7 36291.7
0.110042 HKL = ( -15,  15,  14) 8192.51 11718.5 1380.34 7986.2
0.0334512 HKL = ( -14,   8,   2) 18542.4 37951.6 27974.4 8766.13
0.0269035 HKL = ( -13,   1,   9) 18542.4 41962.4 30765.3 20977.5
0.0459703 HKL = ( -13,  11,   1) 32508.1 31319.1 28412.8 39389.2
0.0416336 HKL = ( -12,   2,  13) 32508.1 33473.9 27696 30347.4
0.0530454 HKL = ( -12,  12,   5) 37852.8 28097.3 30163.6 39384.8
0.017622 HKL = ( -11,   5,   3) 54998.3 48384.7 42767.3 56982.9
0.0693985 HKL = ( -11,  15,   2) 30117.7 21862.3 31314 28684.1
0.10963 HKL = ( -10,   4,  23) 8192.51 11792.7 1481.93 8001.28
0.0764436 HKL = ( -10,  16,   3) 26731.9 19622.4 27900.6 25822
0.040418 HKL = (  -9,   7,  11) 32508.1 34104.2 27581.2 26313.8
0.103509 HKL = (  -9,  19,   4) 9974.24 12953.8 3783.52 8833.25
0.0277876 HKL = (  -8,   8,   6) 18542.4 41397.1 30199 18734.2
0.00555184 HKL = (  -7,   1,   3) 54998.3 58228.7 104762 70099.1
0.0510898 HKL = (  -7,   9,  12) 37852.8 28953.1 29651.8 40439
0.0504644 HKL = (  -6,   0,  16) 37852.8 29232.3 29489 40743.9
0.0304743 HKL = (  -6,  10,   3) 18542.4 39725.3 28871.2 11158.5
0.0634019 HKL = (  -5,   1,  18) 30117.7 23969.2 31998.2 31138
0.0399681 HKL = (  -5,  11,   6) 32508.1 34340.4 27550.3 24819.8
0.0140018 HKL = (  -4,   2,   8) 54998.3 51148.3 52565.4 64107.5
0.0891601 HKL = (  -4,  10,  18) 13755.8 16144.1 15807.3 14701.5
0.0149742 HKL = (  -3,   3,   8) 54998.3 50390.8 49492.6 62652.2
0.101858 HKL = (  -3,  11,  19) 9974.24 13286.3 4698.24 9282.7
0.0790299 HKL = (  -2,   2,  20) 18989.1 18858.9 25920.6 22909.2
0.0612331 HKL = (  -2,  12,  11) 30117.7 24780.3 31844.8 32887.2
0.0887993 HKL = (  -1,   3,  21) 13755.8 16233.7 16191.6 14866.1
0.0723943 HKL = (  -1,  13,  12) 26731.9 20880.1 30228.5 28217.1
0.0168246 HKL = (   0,   4,   8) 54998.3 48980.3 44570.2 59260.5
0.101681 HKL = (   0,  12,  18) 9974.24 13322.4 4804.11 9321.48
0.107614 HKL = (   1,   3,  23) 8192.51 12163.2 2067.59 8147.78
0.06861 HKL = (   1,  13,  11) 30117.7 22128.4 31511.9 28801.8
0.00650879 HKL = (   2,   4,   3) 54998.3 57380 95350.2 70004.2
0.0722841 HKL = (   2,  12,  13) 26731.9 20915.5 30278 28249.7
0.0688554 HKL = (   3,   3,  18) 30117.7 22045.2 31454.1 28750.1
0.0554132 HKL = (   3,  13,   7) 37852.8 27094.8 30761.2 37807.7
0.00661693 HKL = (   4,   4,   2) 54998.3 57284.9 94367.1 69967
0.0741674 HKL = (   4,  12,  13) 26731.9 20319.7 29330.4 27408.5
0.103648 HKL = (   5,   3,  22) 8192.51 12926.3 3712.75 8801.85
0.0819167 HKL = (   5,  13,  13) 18989.1 18041.8 23326.4 19900.3
0.0333312 HKL = (   6,   4,  11) 18542.4 38021.5 28000.6 8737.15
0.060362 HKL = (   6,  14,   5) 30117.7 25113.7 31736.8 33649
0.0470999 HKL = (   7,   5,  13) 32508.1 30781 28660.6 40497
0.0895678 HKL = (   7,  15,  11) 13755.8 16043.5 15374.3 14503.7
0.0211706 HKL = (   8,   6,   5) 54998.3 45820.7 36543.7 46649.6
0.0872991 HKL = (   8,  16,   8) 18989.1 16611.8 17794.7 15635.4
0.0686317 HKL = (   9,   7,  15) 30117.7 22121 31506.9 28797.4
0.0130499 HKL = (  10,   0,   4) 54998.3 51900.8 55958.6 65591.3
0.0879737 HKL = (  10,   8,  17) 13755.8 16440.7 17073.5 15290.4
0.105274 HKL = (  11,   1,  21) 8192.51 12607.8 2952.62 8476.71
0.091913 HKL = (  11,  11,  15) 13755.8 15476.4 12931.4 13357
0.026015 HKL = (  12,   4,   6) 18542.4 42538.4 31408.1 25007.8
0.0794919 HKL = (  12,  14,   8) 18989.1 18725.7 25530.5 22319.9
0.0471661 HKL = (  13,   7,   9) 32508.1 30749.7 28675.7 40541.6
0.0411493 HKL = (  14,   0,  10) 32508.1 33723.6 27645 28925.1
0.0593249 HKL = (  14,  10,   8) 37852.8 25516.5 31578.5 34763.2
0.0265406 HKL = (  15,   5,   1) 18542.4 42196.7 31018.6 22594.3
0.0950212 HKL = (  15,  17,   0) 13755.8 14755.7 9911.55 11900.1
0.0789176 HKL = (  16,   8,  13) 18989.1 18891.4 26013.8 23036
0.0866121 HKL = (  17,   3,  16) 18989.1 16787.8 18527.3 16029.7
0.101267 HKL = (  17,  17,   1) 9974.24 13407.3 5058.53 9418.13
0.0547821 HKL = (  18,  10,   1) 37852.8 27358.5 30606.6 38319.8
0.078987 HKL = (  19,   5,  13) 18989.1 18871.3 25956.2 22954.8
0.0391069 HKL = (  20,   2,   3) 32508.1 34797.2 27509.6 21861.8
0.0967129 HKL = (  20,  14,   6) 9974.24 14377.6 8418.14 11084.5
0.0807762 HKL = (  21,  11,   6) 18989.1 18360.3 24393.9 20916
0.0730158 HKL = (  22,   8,   7) 26731.9 20682 29935.5 27992.4
0.0669275 HKL = (  23,   7,   5) 30117.7 22707.1 31818.6 29293.6
0.0612073 HKL = (  24,   6,   2) 30117.7 24790.1 31842 32923.9
0.110345 HKL = (  25,   5,  14) 8192.51 11664 1308.99 7978.51
0.10609 HKL = (  26,   6,  12) 8192.51 12450.9 2617.08 8354.42
0.103605 HKL = (  27,  11,   5) 8192.51 12934.8 3734.73 8811
0.0990591 HKL = (  29,   3,   9) 9974.24 13869.2 6560.4 10080.9
0.103474 HKL = (  31,   1,   8) 9974.24 12960.9 3801.72 8842.85
0.100209 HKL = (  34,   2,   0) 9974.24 13626.8 5747.88 9727.54
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>




1###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 4.2: MTZDUMP            version 4.2       : 10/11/00##
 ###############################################################
 User: cowtan  Run date:  8/10/02  Run time:10:25:56


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.

 as well as any specific reference in the program write-up.


<!--SUMMARY_END--></FONT></B>

  (Q)QOPEN: file opened on unit  1      Status: READONLY
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical Name: HKLIN      Filename: junk.mtz
<!--SUMMARY_END--></FONT></B>

 
 ***  Warning
 From LROPEN : Column  27 Label anom.F_sigF_ano.covF+-        has unrecognised type (C) - set to R
 
 * Title:
 
 GerE native and MAD..
 
 * Number of Datasets =   4
 
 * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
 
        1 Gere:native /
          native
            108.8420   61.7790   71.7520   90.0000   97.2510   90.0000
             1.40000
        2 Gere:Se_met_deriv /
          SEinfl
            108.7420   61.6790   71.6520   90.0000   97.1510   90.0000
             0.98100
        4 Gere:Se_met_deriv / xtal
          SEpeak
            108.7420   61.6790   71.6520   90.0000   97.1510   90.0000
             0.98000
        4 proj /
          dset
             10.0000   20.0000   30.0000   90.0000   90.0000   90.0000
             1.76000
 
 * Number of Columns =  27
 
 * Number of Reflections =  25739
 
 * Missing value set to NaN in input mtz  file
 
 * HISTORY for current MTZ file :
 
 From FREERFLAG, 11/ 4/98 14:21:06 with fraction 0.050
 From MTZUTILS, 11/ 3/98 15:36:47 after history:
 From MLPHARE, 10/26/98 15:35:29
 From NA4TOMTZ, 12/ 1/00 11:51:15
  data from CAD on 17/ 1/01
 
 * Column Labels :
 
 H K L FSEinfl SIGFSEinfl DSEinfl SIGDSEinfl F(+)SEinfl SIGF(+)SEinfl F(-)SEinfl
 SIGF(-)SEinfl FSEpeak SIGFSEpeak DSEpeak SIGDSEpeak F(+)SEpeak SIGF(+)SEpeak
 F(-)SEpeak SIGF(-)SEpeak FP SIGFP FreeR_flag anom.F_sigF_ano.F+
 anom.F_sigF_ano.sigF+ anom.F_sigF_ano.F- anom.F_sigF_ano.sigF-
 anom.F_sigF_ano.covF+-
 
 * Column Types :
 
 H H H F Q D Q F Q F Q F Q D Q F Q F Q F Q I G L G L R
 
 * Associated datasets :
 
    1   1   1   2   2   2   2   2   2   2   2   3   3   3   3   3   3   3   3   1   1   1   4   4   4   4   4
 
 * Cell Dimensions :
 
   108.7420   61.6790   71.6520   90.0000   97.1510   90.0000
 
 *  Resolution Range :
 
      0.00020     0.21675      (   70.711 -     2.148 A )
 
 * Sort Order :
 
      1     2     3     0     0
 
 * Space group = C2  (number     5)
 


 OVERALL FILE STATISTICS for resolution range   0.000 -   0.217
 ======================= 


 Col Sort    Min    Max    Num      %     Mean     Mean   Resolution   Type Column
 num order               Missing complete          abs.   Low    High       label 

   1 ASC    -50      50      0  100.00     -1.9     19.0  70.71   2.15   H  H
   2 NONE     0      28      0  100.00     10.5     10.5  70.71   2.15   H  K
   3 NONE     0      33      0  100.00     12.6     12.6  70.71   2.15   H  L
   4 NONE   12.9   738.1 14174   44.93   117.62   117.62  28.29   2.75   F  FSEinfl
   5 NONE    1.2    29.2 14174   44.93     6.73     6.73  28.29   2.75   Q  SIGFSEinfl
   6 NONE -136.3   142.3 15242   40.78    -0.34    11.33  24.75   2.75   D  DSEinfl
   7 NONE    2.4    54.2 15242   40.78    12.79    12.79  24.75   2.75   Q  SIGDSEinfl
   8 NONE   11.5   746.7 14293   44.47   114.00   114.00  28.29   2.75   F  F(+)SEinfl
   9 NONE    1.2    22.9 14293   44.47     8.39     8.39  28.29   2.75   Q  SIGF(+)SEinfl
  10 NONE   12.0   742.7 15123   41.24   114.45   114.45  24.75   2.75   F  F(-)SEinfl
  11 NONE    1.5    42.5 15123   41.24     8.59     8.59  24.75   2.75   Q  SIGF(-)SEinfl
  12 NONE    9.2   726.7 13739   46.62   118.35   118.35  29.66   2.75   F  FSEpeak
  13 NONE    1.1    36.0 13739   46.62     6.63     6.63  29.66   2.75   Q  SIGFSEpeak
  14 NONE  -96.7   139.2 13963   45.75    -0.33    12.73  26.97   2.75   D  DSEpeak
  15 NONE    0.0    47.6 13963   45.75    11.77    11.77  26.97   2.75   Q  SIGDSEpeak
  16 NONE    8.9   727.2 13777   46.47   114.76   114.76  29.66   2.75   F  F(+)SEpeak
  17 NONE    1.4    26.0 13777   46.47     8.31     8.31  29.66   2.75   Q  SIGF(+)SEpeak
  18 NONE   12.5   745.8 14691   42.92   115.15   115.15  24.75   2.75   F  F(-)SEpeak
  19 NONE    1.5    38.5 14691   42.92     8.47     8.47  24.75   2.75   Q  SIGF(-)SEpeak
  20 NONE    6.9   697.5   268   98.96    79.02    79.02  14.95   2.15   F  FP
  21 NONE    0.9    33.3   268   98.96     4.54     4.54  14.95   2.15   Q  SIGFP
  22 NONE    0.0    19.0     0  100.00     9.47     9.47  70.71   2.15   I  FreeR_flag
  23 NONE   16.0   692.3 25500    0.93   212.68   212.68  28.29   9.99   G  anom.F_sigF_ano.F+
  24 NONE    1.2    12.1 25500    0.93     4.24     4.24  28.29   9.99   L  anom.F_sigF_ano.sigF+
  25 NONE   28.2   703.8 25561    0.69   224.68   224.68  24.75   9.99   G  anom.F_sigF_ano.F-
  26 NONE    1.5    12.4 25561    0.69     4.28     4.28  24.75   9.99   L  anom.F_sigF_ano.sigF-
  27 BOTH     ?       ?  25739    0.00      ?        ?  -999.00   0.00   R  anom.F_sigF_ano.covF+-


 No. of reflections used in FILE STATISTICS    25739



 LIST OF REFLECTIONS
 ===================

  -50   0   1         ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                     2.00       ?         ?         ?         ?         ?  

  -50   0   2         ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?       59.42      5.88
                    19.00       ?         ?         ?         ?         ?  

  -50   0   3         ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?       14.52      9.31
                    17.00       ?         ?         ?         ?         ?  

  -50   0   4         ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                     8.00       ?         ?         ?         ?         ?  

  -50   0   5         ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                     9.00       ?         ?         ?         ?         ?  

  -50   0   6         ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?       43.94      5.84
                    11.00       ?         ?         ?         ?         ?  

  -50   0   7         ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?       19.11     11.45
                    18.00       ?         ?         ?         ?         ?  

  -50   0   8         ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?       17.15     10.66
                     4.00       ?         ?         ?         ?         ?  

  -50   2   1         ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?       27.64     10.34
                    11.00       ?         ?         ?         ?         ?  

  -50   2   2         ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?         ?         ?  
                      ?         ?         ?         ?       38.85      5.87
                    13.00       ?         ?         ?         ?         ?  

<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 MTZDUMP:   Normal termination of mtzdump
 Times: User:       0.1s System:    0.0s Elapsed:    0:00
</pre>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
</html>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>




1###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 4.2: MTZDUMP            version 4.2       : 10/11/00##
 ###############################################################
 User: cowtan  Run date:  8/10/02  Run time:10:25:56


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.

 as well as any specific reference in the program write-up.


<!--SUMMARY_END--></FONT></B>

  (Q)QOPEN: file opened on unit  1      Status: READONLY
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical Name: HKLIN      Filename: junk2.mtz
<!--SUMMARY_END--></FONT></B>

 
 ***  Warning
 From LROPEN : Column   8 Label anom.F_sigF_ano.covF+-        has unrecognised type (C) - set to R
 
 * Title:
 
 Created by clipper
 
 * Number of Datasets =   2
 
 * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
 
        2 HKL / xtal
          HKL
            108.8420   61.7790   71.7520   90.0000   97.2510   90.0000
             9.99900
        2 proj /
          dset
             10.0000   20.0000   30.0000   90.0000   90.0000   90.0000
             1.76000
 
 * Number of Columns =   8
 
 * Number of Reflections =    282
 
 * Missing value set to NaN in input mtz  file
 
 * There is no History information in this MTZ file
 
 * Column Labels :
 
 H K L anom.F_sigF_ano.F+ anom.F_sigF_ano.sigF+ anom.F_sigF_ano.F-
 anom.F_sigF_ano.sigF- anom.F_sigF_ano.covF+-
 
 * Column Types :
 
 H H H G L G L R
 
 * Associated datasets :
 
    1   1   1   2   2   2   2   2
 
 * Cell Dimensions :
 
   108.8420   61.7790   71.7520   90.0000   97.2510   90.0000
 
 *  Resolution Range :
 
      0.00020     0.00998      (   70.711 -    10.010 A )
 
 * There is no sort order recorded in the MTZ header
 
 * Space group = C  (number     5)
 


 OVERALL FILE STATISTICS for resolution range   0.000 -   0.010
 ======================= 


 Col Sort    Min    Max    Num      %     Mean     Mean   Resolution   Type Column
 num order               Missing complete          abs.   Low    High       label 

   1 ASC    -10      10      0  100.00      0.0      4.1  70.71  10.01   H  H
   2 NONE     0       6      0  100.00      2.1      2.1  70.71  10.01   H  K
   3 NONE     0       7      0  100.00      2.7      2.7  70.71  10.01   H  L
   4 NONE   16.0   692.3    43   84.75   212.68   212.68  28.34  10.01   G  anom.F_sigF_ano.F+
   5 NONE    1.2    12.1    43   84.75     4.24     4.24  28.34  10.01   L  anom.F_sigF_ano.sigF+
   6 NONE   28.2   703.8   104   63.12   224.68   224.68  24.80  10.01   G  anom.F_sigF_ano.F-
   7 NONE    1.5    12.4   104   63.12     4.28     4.28  24.80  10.01   L  anom.F_sigF_ano.sigF-
   8 BOTH     ?       ?    282    0.00      ?        ?  -999.00   0.00   R  anom.F_sigF_ano.covF+-


 No. of reflections used in FILE STATISTICS      282



 LIST OF REFLECTIONS
 ===================

  -10   0   1      103.37      2.66       ?         ?         ?  
  -10   0   2      169.70      3.13       ?         ?         ?  
  -10   0   3      150.07      2.90       ?         ?         ?  
  -10   2   1      255.67      4.07    251.48      4.01       ?  
  -10   2   2      175.41      3.06    177.03      3.10       ?  
   -9   1   1      198.12      3.33    191.74      3.27       ?  
   -9   1   2      561.65      8.99    556.77      8.85       ?  
   -9   1   3      264.73      4.13    259.95      4.03       ?  
   -9   1   4      105.78      2.91    105.76      2.56       ?  
   -9   3   1      307.23      4.95    314.95      5.12       ?  
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 MTZDUMP:   Normal termination of mtzdump
 Times: User:       0.0s System:    0.0s Elapsed:    0:00
</pre>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
</html>
<!--SUMMARY_END--></FONT></B>