#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/00/9000079.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_9000079
loop_
_publ_author_name
'Donnay, G.'
'Donnay, J. D. H.'
'Kullerud, G.'
_publ_section_title
;
 Crystal and twin structure of digenite, Cu9S5
;
_journal_name_full               'American Mineralogist'
_journal_page_first              228
_journal_page_last               242
_journal_volume                  43
_journal_year                    1958
_chemical_formula_sum            'Cu17 S9'
_chemical_name_mineral           Digenite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                13.93
_cell_angle_beta                 13.93
_cell_angle_gamma                13.93
_cell_length_a                   16.16
_cell_length_b                   16.16
_cell_length_c                   16.16
_cell_formula_units_Z            1
_cell_volume                     212.849
_database_code_amcsd             0000082
_exptl_crystal_density_diffrn    10.679
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               9000079
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-z,-y
-z,-x,-y
y,x,z
y,z,x
-z,-y,-x
-x,-y,-z
x,z,y
z,x,y
-y,-x,-z
-y,-z,-x
z,y,x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu 0.50000 0.50000 0.50000
Cu 0.06000 0.06000 0.06000
Cu -0.06000 -0.06000 -0.06000
Cu 0.13300 0.13300 0.13300
Cu -0.13300 -0.13300 -0.13300
Cu 0.25000 0.25000 0.25000
Cu -0.25000 -0.25000 -0.25000
Cu 0.35000 0.35000 0.35000
Cu -0.35000 -0.35000 -0.35000
S 0.00000 0.00000 0.00000
S 0.20000 0.20000 0.20000
S -0.20000 -0.20000 -0.20000
S 0.40000 0.40000 0.40000
S -0.40000 -0.40000 -0.40000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000082
