#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/40/9004080.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_9004080
loop_
_publ_author_name
'Kocman, V.'
'Nuffield, E. W.'
_publ_section_title
;
 The crystal structure of antimonian hauchecornite from Westphalia
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              269
_journal_page_last               274
_journal_volume                  12
_journal_year                    1974
_chemical_compound_source        Westphalia
_chemical_formula_sum            'Bi1.3 Ni9 S8 Sb0.7'
_chemical_name_mineral           Hauchecornite
_space_group_IT_number           123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.300
_cell_length_b                   7.300
_cell_length_c                   5.402
_cell_volume                     287.873
_database_code_amcsd             0005099
_exptl_crystal_density_diffrn    6.585
_cod_original_formula_sum        'Bi1.3 Sb.7 Ni9 S8'
_cod_database_code               9004080
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,z
y,x,-z
y,-x,-z
-y,x,z
x,-y,z
-x,y,-z
x,y,-z
-x,-y,z
y,x,z
-y,-x,-z
-y,x,-z
y,-x,z
-x,y,z
x,-y,-z
-x,-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
Bi 0.01404 0.01404 0.00414 0.00000 0.00000 0.00000
SbM 0.01215 0.01215 0.00857 0.00000 0.00000 0.00000
BiM 0.01215 0.01215 0.00857 0.00000 0.00000 0.00000
Ni1 0.00783 0.00783 0.00665 0.00000 0.00000 0.00000
Ni2 0.02268 0.01404 0.00754 0.00000 0.00280 0.00000
S1 0.00729 0.01026 0.00340 0.00000 0.00000 0.00000
S2 0.00081 0.00891 0.00488 0.00054 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi 0.00000 0.00000 0.00000 1.00000
SbM 0.50000 0.50000 0.50000 0.70000
BiM 0.50000 0.50000 0.50000 0.30000
Ni1 0.00000 0.00000 0.50000 1.00000
Ni2 0.18076 0.50000 0.25249 1.00000
S1 0.31274 0.00000 0.50000 1.00000
S2 0.26961 0.26961 0.00000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005099