#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/13/9011302.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_9011302
loop_
_publ_author_name
'Milman, V.'
_publ_section_title
;
 Klockmannite, CuSe: structure, properties and phase stability from ab initio
 modeling
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              437
_journal_page_last               447
_journal_paper_doi               10.1107/S0108768102003269
_journal_volume                  58
_journal_year                    2002
_chemical_compound_source        'hypothetical structure calculated using DFT'
_chemical_formula_sum            'Cu Se2'
_chemical_name_mineral           Krutaite
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.119
_cell_length_b                   6.119
_cell_length_c                   6.119
_cell_formula_units_Z            4
_cell_volume                     229.109
_database_code_amcsd             0009925
_exptl_crystal_density_diffrn    6.421
_cod_original_sg_symbol_H-M      'P a 3'
_cod_struct_determination_method theoretical
_cod_database_code               9011302
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+z,x,1/2-y
z,1/2-x,1/2+y
1/2-z,1/2+x,y
-z,-x,-y
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
-y,1/2+z,1/2-x
y,z,x
x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2+x,y,1/2-z
-x,-y,-z
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2-y,1/2+z,x
1/2+y,z,1/2-x
y,1/2-z,1/2+x
-y,-z,-x
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu 0.00000 0.00000 0.00000
Se 0.39040 0.39040 0.39040
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009925
