#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/42/9004218.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_9004218
loop_
_publ_author_name
'Fleet, M. E.'
'Burns, P. C.'
_publ_section_title
;
 Structure and twinning of cobaltite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              719
_journal_page_last               723
_journal_volume                  28
_journal_year                    1990
_chemical_formula_sum            'As Co S'
_chemical_name_mineral           Cobaltite
_space_group_IT_number           29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.5833
_cell_length_b                   5.5892
_cell_length_c                   5.5812
_cell_formula_units_Z            4
_cell_volume                     174.168
_database_code_amcsd             0005243
_exptl_crystal_density_diffrn    6.328
_cod_original_formula_sum        'Co As S'
_cod_database_code               9004218
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,-y,z
1/2-x,y,1/2+z
-x,-y,1/2+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 0.47062 0.26429 0.39609 -0.00474 0.01263 0.02212
As 0.67276 0.45579 0.54601 -0.03004 -0.00316 -0.04109
S 0.56695 0.38299 0.54601 0.04268 -0.06157 0.09482
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co 0.99504 0.25909 0.00000
As 0.61885 0.86935 0.61669
S 0.38266 0.63129 0.37996
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005243
