#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/55/9005550.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_9005550
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 = 300 C, sometimes called high-chalcocite
;
_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            'Cu2.001 S'
_chemical_name_mineral           Chalcocite
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.033
_cell_length_b                   4.033
_cell_length_c                   6.739
_cell_formula_units_Z            2
_cell_volume                     94.925
_database_code_amcsd             0006938
_diffrn_ambient_temperature      573.15
_exptl_crystal_density_diffrn    5.571
_cod_original_formula_sum        'S Cu2.001'
_cod_database_code               9005550
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,1/2-z
x-y,x,1/2+z
-y,-x,z
y,x,-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,1/2-z
-x,-y,1/2+z
x,x-y,z
-x,-x+y,-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x+y,y,z
x-y,-y,-z
-x,-y,-z
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 0.33333 0.66667 0.25000 1.00000 0.03800
Cu1 0.00000 0.00000 0.25000 0.52000 0.05699
Cu2 0.33333 0.66667 0.58500 0.28500 0.05699
Cu3 0.00000 0.50000 0.00000 0.16200 0.05699
Cu4 0.18300 0.36600 0.25000 0.12500 0.05699
Cu5 0.00000 0.00000 0.00000 0.05000 0.05699
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006938
