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#$Date: 2018-02-05 11:03:27 +0200 (Mon, 05 Feb 2018) $
#$Revision: 1774 $
#$URL: svn://localhost/tcod/cif/20/00/25/20002586.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_20002586
loop_
_publ_author_name
'Milman, V.'
_publ_section_title
;
 Klockmannite, CuSe: structure, properties and phase stability from ab
 initio modeling Locality: hypothetical structure calculated using DFT
;
_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            'Cu3 Se2'
_chemical_name_mineral           Umangite
_space_group_IT_number           113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.308
_cell_length_b                   6.308
_cell_length_c                   4.350
_cell_volume                     173.090
_exptl_crystal_density_diffrn    6.688
_cod_data_source_file            9011303.cif
_cod_data_source_block           9011303
_cod_depositor_comments
;
Adding Uiso = 0 for all atoms to bypass temperature factors check.
No temperature factors were published.

Andrius Merkys
2018-02-05
;
_tcod_database_code              20002586
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-y,1/2-x,z
y,-x,-z
1/2-x,1/2+y,-z
-x,-y,z
1/2+y,1/2+x,z
-y,x,-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu1 0.00000 0.00000 0.00000 0
Cu2 0.64300 0.85700 0.24750 0
Se 0.26550 0.76550 0.25860 0