#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000761.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_9000761
loop_
_publ_author_name
'Pratt, J. L.'
'Bayliss, P.'
_publ_section_title
;
 Crystal structure refinement of a cobaltian ullmannite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              154
_journal_page_last               156
_journal_volume                  65
_journal_year                    1980
_chemical_formula_sum            'Co0.14 Ni0.86 S Sb'
_chemical_name_mineral           Ullmannite
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.9218
_cell_length_b                   5.9218
_cell_length_c                   5.9218
_cell_formula_units_Z            4
_cell_volume                     207.664
_database_code_amcsd             0000774
_exptl_crystal_density_diffrn    6.798
_cod_original_formula_sum        '(Ni.86 Co.14) S Sb'
_cod_database_code               9000761
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
-y,1/2+z,1/2-x
y,z,x
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ni -0.01780 -0.01780 -0.01780 0.86000 0.00709
Co -0.01780 -0.01780 -0.01780 0.14000 0.00709
S 0.38160 0.38160 0.38160 1.00000 0.01051
Sb 0.62640 0.62640 0.62640 1.00000 0.00697
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000774
