#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/50/9015005.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_9015005
loop_
_publ_author_name
'Burdick, C.'
'Ellis, J.'
_publ_section_title
;
 The Crystal Structure of Chalcopyrite Determined by X-Rays
 _cod_database_code 1010929
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2519
_journal_page_last               2525
_journal_volume                  39
_journal_year                    1917
_chemical_formula_sum            'Cu0.5 Fe0.5 S'
_chemical_name_mineral           Chalcopyrite
_space_group_IT_number           216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.228
_cell_length_b                   5.228
_cell_length_c                   5.228
_cell_formula_units_Z            4
_cell_volume                     142.892
_database_code_amcsd             0017651
_exptl_crystal_density_diffrn    4.265
_cod_duplicate_entry             1010929
_cod_original_formula_sum        '(Cu.5 Fe.5) S'
_cod_database_code               9015005
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
-z,x,-y
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
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1/2-x,y,1/2-z
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z,1/2-y,1/2-x
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1/2+z,1/2-y,-x
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z,y,x
z,1/2+y,1/2+x
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1/2+z,1/2+y,x
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z,x,y
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
y,z,x
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1 0.00000 0.00000 0.00000 0.50000
Fe1 0.00000 0.00000 0.00000 0.50000
S1 0.25000 0.25000 0.25000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017651
