#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000263.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_9000263
loop_
_publ_author_name
'Hall, S. R.'
'Gabe, E. J.'
_publ_section_title
;
 The crystal structure of talnakhite, Cu18Fe16S32
 model B
 Note: Cu3-U33 changed to match symmetry constraints
;
_journal_name_full               'American Mineralogist'
_journal_page_first              368
_journal_page_last               380
_journal_volume                  57
_journal_year                    1972
_chemical_formula_sum            'Cu10.06 Fe7.06 S16'
_chemical_name_mineral           Talnakhite
_space_group_IT_number           217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.593
_cell_length_b                   10.593
_cell_length_c                   10.593
_cell_formula_units_Z            2
_cell_volume                     1188.658
_database_code_amcsd             0000272
_exptl_crystal_density_diffrn    4.321
_cod_original_formula_sum        'Fe7.06 Cu10.06 S16'
_cod_database_code               9000263
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-z,x,-y
1/2-z,1/2+x,1/2-y
-y,z,-x
1/2-y,1/2+z,1/2-x
-x,y,-z
1/2-x,1/2+y,1/2-z
x,-z,-y
1/2+x,1/2-z,1/2-y
z,-y,-x
1/2+z,1/2-y,1/2-x
y,-x,-z
1/2+y,1/2-x,1/2-z
x,z,y
1/2+x,1/2+z,1/2+y
z,y,x
1/2+z,1/2+y,1/2+x
y,x,z
1/2+y,1/2+x,1/2+z
-z,-x,y
1/2-z,1/2-x,1/2+y
-y,-z,x
1/2-y,1/2-z,1/2+x
-x,-y,z
1/2-x,1/2-y,1/2+z
z,-x,-y
1/2+z,1/2-x,1/2-y
y,-z,-x
1/2+y,1/2-z,1/2-x
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,z,-y
1/2-x,1/2+z,1/2-y
-z,y,-x
1/2-z,1/2+y,1/2-x
-y,x,-z
1/2-y,1/2+x,1/2-z
-x,-z,y
1/2-x,1/2-z,1/2+y
-z,-y,x
1/2-z,1/2-y,1/2+x
-y,-x,z
1/2-y,1/2-x,1/2+z
z,x,y
1/2+z,1/2+x,1/2+y
y,z,x
1/2+y,1/2+z,1/2+x
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
Fe1 0.00000 0.00000 0.00000 1.00000 ?
Cu2 0.25710 0.00000 0.00000 0.50000 ?
Fe2 0.25710 0.00000 0.00000 0.50000 ?
Cu3 0.50000 0.25000 0.00000 0.50000 ?
Fe3 0.50000 0.25000 0.00000 0.50000 ?
Cu4 0.25280 0.25280 0.25280 1.00000 ?
Cu5 0.50000 0.00000 0.00000 0.02000 0.01267
Fe5 0.50000 0.00000 0.00000 0.02000 0.01267
S1 0.12450 0.12450 0.12450 1.00000 ?
S2 0.12090 0.37370 0.37370 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000272
