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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/9/00/55/9005552.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_9005552
loop_
_publ_author_name
'Will, G.'
'Hinze, E.'
'Abdelrahman, A. R. M.'
_publ_section_title
;
 Crystal structure analysis and refinement of digenite, Cu1.8S, in the
 temperature range 20 to 500 C under controlled sulfur partial pressure
 Sample: T = 500 C, sometimes called high-digenite
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              591
_journal_page_last               598
_journal_paper_doi               10.1127/0935-1221/2002/0014-0591
_journal_volume                  14
_journal_year                    2002
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu1.997 S'
_chemical_name_mineral           Digenite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.639
_cell_length_b                   5.639
_cell_length_c                   5.639
_cell_formula_units_Z            4
_cell_volume                     179.311
_database_code_amcsd             0006940
_diffrn_ambient_temperature      773.15
_exptl_crystal_density_diffrn    5.889
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'S Cu1.997'
_cod_database_code               9005552
loop_
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1/2+z,-x,1/2+y
1/2+z,1/2-x,y
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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
_atom_site_U_iso_or_equiv
S 0.00000 0.00000 0.00000 1.00000 0.05699
Cu1 0.25000 0.25000 0.25000 0.25750 0.08866
Cu2 0.50000 0.50000 0.50000 0.09500 0.08866
Cu3 0.10670 0.16600 0.28260 0.02890 0.08866
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006940
