1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
|
data_9000025_0
_space_group_IT_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_length_a 5.3
_cell_length_b 5.3
_cell_length_c 60.0
_cell_volume 1459.599
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 0.33330 0.83330 0.04400 0.75000 X 1
Si2 0.66670 0.50000 0.04400 0.75000 . .
Si3 0.00000 0.16670 0.54400 0.75000 . .
Si4 0.33330 0.83330 0.54400 0.75000 . .
Si5 0.66670 0.83330 0.21070 0.75000 . .
Si6 0.00000 0.50000 0.21070 0.75000 . .
Si7 0.66670 0.50000 0.12270 0.75000 . .
Si8 0.33330 0.83330 0.12270 0.75000 . .
Si9 0.00000 0.83330 0.37730 0.75000 . .
Si10 0.66670 0.16670 0.37730 0.75000 . .
Si11 0.00000 0.50000 0.28930 0.75000 . .
Si12 0.66670 0.83330 0.28930 0.75000 . .
Al1 0.33330 0.83330 0.04400 0.25000 X 2
Al2 0.66670 0.50000 0.04400 0.25000 . .
Al3 0.00000 0.16670 0.54400 0.25000 . .
Al4 0.33330 0.83330 0.54400 0.25000 . .
Al5 0.66670 0.83330 0.21070 0.25000 . .
Al6 0.00000 0.50000 0.21070 0.25000 . .
Al7 0.66670 0.50000 0.12270 0.25000 . .
Al8 0.33330 0.83330 0.12270 0.25000 . .
Al9 0.00000 0.83330 0.37730 0.25000 . .
Al10 0.66670 0.16670 0.37730 0.25000 . .
Al11 0.00000 0.50000 0.28930 0.25000 . .
Al12 0.66670 0.83330 0.28930 0.25000 . .
data_9000025_1
_space_group_IT_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_length_a 5.3
_cell_length_b 5.3
_cell_length_c 60.0
_cell_volume 1459.599
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 0.33330 0.83330 0.04400 0.75000 9 1
Si2 0.66670 0.50000 0.04400 0.75000 . .
Si3 0.00000 0.16670 0.54400 0.75000 . .
Si4 0.33330 0.83330 0.54400 0.75000 . .
Si5 0.66670 0.83330 0.21070 0.75000 . .
Si6 0.00000 0.50000 0.21070 0.75000 . .
Si7 0.66670 0.50000 0.12270 0.75000 . .
Si8 0.33330 0.83330 0.12270 0.75000 . .
Si9 0.00000 0.83330 0.37730 0.75000 . .
Si10 0.66670 0.16670 0.37730 0.75000 . .
Si11 0.00000 0.50000 0.28930 0.75000 . .
Si12 0.66670 0.83330 0.28930 0.75000 . .
Al1 0.33330 0.83330 0.04400 0.25000 9 2
Al2 0.66670 0.50000 0.04400 0.25000 . .
Al3 0.00000 0.16670 0.54400 0.25000 . .
Al4 0.33330 0.83330 0.54400 0.25000 . .
Al5 0.66670 0.83330 0.21070 0.25000 . .
Al6 0.00000 0.50000 0.21070 0.25000 . .
Al7 0.66670 0.50000 0.12270 0.25000 . .
Al8 0.33330 0.83330 0.12270 0.25000 . .
Al9 0.00000 0.83330 0.37730 0.25000 . .
Al10 0.66670 0.16670 0.37730 0.25000 . .
Al11 0.00000 0.50000 0.28930 0.25000 . .
Al12 0.66670 0.83330 0.28930 0.25000 . .
data_9000025_1
_space_group_IT_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_length_a 5.3
_cell_length_b 5.3
_cell_length_c 60.0
_cell_volume 1459.599
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 0.33330 0.83330 0.04400 0.75000 / 1
Si2 0.66670 0.50000 0.04400 0.75000 . .
Si3 0.00000 0.16670 0.54400 0.75000 . .
Si4 0.33330 0.83330 0.54400 0.75000 . .
Si5 0.66670 0.83330 0.21070 0.75000 . .
Si6 0.00000 0.50000 0.21070 0.75000 . .
Si7 0.66670 0.50000 0.12270 0.75000 . .
Si8 0.33330 0.83330 0.12270 0.75000 . .
Si9 0.00000 0.83330 0.37730 0.75000 . .
Si10 0.66670 0.16670 0.37730 0.75000 . .
Si11 0.00000 0.50000 0.28930 0.75000 . .
Si12 0.66670 0.83330 0.28930 0.75000 . .
Al1 0.33330 0.83330 0.04400 0.25000 / 2
Al2 0.66670 0.50000 0.04400 0.25000 . .
Al3 0.00000 0.16670 0.54400 0.25000 . .
Al4 0.33330 0.83330 0.54400 0.25000 . .
Al5 0.66670 0.83330 0.21070 0.25000 . .
Al6 0.00000 0.50000 0.21070 0.25000 . .
Al7 0.66670 0.50000 0.12270 0.25000 . .
Al8 0.33330 0.83330 0.12270 0.25000 . .
Al9 0.00000 0.83330 0.37730 0.25000 . .
Al10 0.66670 0.16670 0.37730 0.25000 . .
Al11 0.00000 0.50000 0.28930 0.25000 . .
Al12 0.66670 0.83330 0.28930 0.25000 . .
|
