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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004197.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_9004197
loop_
_publ_author_name
'Grice, J. D.'
'Ferguson, R. B.'
_publ_section_title
;
 The crystal structure of arsenohauchecornite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              137
_journal_page_last               142
_journal_volume                  27
_journal_year                    1989
_chemical_compound_source
'Vermilion mine, Sudbury District, Ontario, Canada'
_chemical_formula_sum            'As Bi3 Ni18 S16'
_chemical_name_mineral           Arsenohauchecornite
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.2711
_cell_length_b                   10.2711
_cell_length_c                   10.8070
_cell_formula_units_Z            2
_cell_volume                     1140.090
_database_code_amcsd             0005222
_exptl_crystal_density_diffrn    6.616
_cod_original_formula_sum        'Ni18 Bi3 As S16'
_cod_database_code               9004197
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,-x,z
1/2-y,1/2-x,1/2+z
y,x,-z
1/2+y,1/2+x,1/2-z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
y,x,z
1/2+y,1/2+x,1/2+z
-y,-x,-z
1/2-y,1/2-x,1/2-z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 0.50000 0.00000 0.00000
Ni2 0.14501 0.14501 0.37922
Ni3 0.17109 0.17109 0.12524
Bi1 0.50000 0.00000 0.25000
Bi2 0.00000 0.00000 0.00000
As 0.00000 0.00000 0.50000
S1 0.34930 0.16130 0.00000
S2 0.22870 0.00000 0.24150
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005222
