#------------------------------------------------------------------------------
#$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
