#------------------------------------------------------------------------------
#$Date: 2018-02-05 11:10:47 +0200 (Mon, 05 Feb 2018) $
#$Revision: 1775 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/25/20002585.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Theoretical Crystallography Open Database
# (TCOD), http://www.crystallography.net/tcod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20002585
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_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_formula_units_Z            4
_cell_length_a                   6.119
_cell_length_b                   6.119
_cell_length_c                   6.119
_cell_volume                     229.109
_exptl_crystal_density_diffrn    6.421
_cod_data_source_file            9011302.cif
_cod_data_source_block           9011302
_cod_depositor_comments
;
Adding Uiso = 0 for all atoms to bypass temperature factors check.
No temperature factors were published.

Andrius Merkys
2018-02-05
;
_cod_original_sg_symbol_H-M      'P a 3'
_tcod_database_code              20002585
loop_
_symmetry_equiv_pos_as_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
_atom_site_U_iso_or_equiv
Cu 0.00000 0.00000 0.00000 0
Se 0.39040 0.39040 0.39040 0
