#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (jue 27 de sep de 2018) $
#$Revision: 211196 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/67/2106767.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2106767
loop_
_publ_author_name
'Milman, V.'
_publ_section_title
;
 Klockmannite, Cu Se: structure, properties and phase stability from ab
 initio modelling
;
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              437
_journal_page_last               447
_journal_paper_doi               10.1107/S0108768102003269
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'Cu Se'
_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_formula_units_Z            6
_cell_length_a                   3.658
_cell_length_b                   3.658
_cell_length_c                   15.106
_cell_volume                     175.052
_citation_journal_id_ASTM        ASBSDK
_cod_data_source_file            Milman_ASBSDK_2002_177.cif
_cod_data_source_block           Cu1Se1
_cod_original_cell_volume        175.0522
_cod_original_formula_sum        'Cu1 Se1'
_cod_database_code               2106767
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,-z+1/2
x-y,-y,-z
x,x-y,-z+1/2
y,x,-z
-x+y,y,-z+1/2
-x,-x+y,-z
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
y,x,z-1/2
-x+y,y,z
-x,-x+y,z-1/2
-y,-x,z
x-y,-y,z-1/2
x,x-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu2 Cu+1 0.3333 0.6667 0.102 1 0.0
Cu1 Cu+1 0.3333 0.6667 0.75 1 0.0
Se2 Se-1 0 0 0.074 1 0.0
Se1 Se-1 0.3333 0.6667 0.25 1 0.0
