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
|
#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004112.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9004112
loop_
_publ_author_name
'Scott, J. D.'
'Nowacki, W.'
_publ_section_title
;
The crystal structure of alloclasite, CoAsS, and the
alloclasite-cobaltite transformation
;
_journal_name_full 'The Canadian Mineralogist'
_journal_page_first 561
_journal_page_last 566
_journal_volume 14
_journal_year 1976
_chemical_formula_sum 'As Co S'
_chemical_name_mineral Alloclasite
_space_group_IT_number 4
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 90.2
_cell_angle_gamma 90
_cell_length_a 4.661
_cell_length_b 5.602
_cell_length_c 3.411
_cell_formula_units_Z 2
_cell_volume 89.064
_database_code_amcsd 0005134
_exptl_crystal_density_diffrn 6.187
_cod_original_formula_sum 'Co As S'
_cod_database_code 9004112
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co 0.01244 0.01335 0.01309 0.00000 0.00000 -0.00019
As 0.01695 0.01781 0.01527 -0.00053 -0.00040 -0.00019
S 0.01750 0.01860 0.01886 0.00079 -0.00072 0.00039
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co 0.24824 0.00000 0.24480
As 0.04766 0.37149 0.25547
S 0.44104 0.62236 0.24239
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005134
|
