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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/36/1533603.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1533603
loop_
_publ_author_name
'Tiedje, O.'
'Bensch, W.'
'Krasovskii, E.E.'
'Stoll, P.'
'Naether, C.'
'Schattke, W.'
_publ_section_title
;
 Bridging from (Th Cr2 Si2)-type materials to hexagonal dichalcogenides:
 an ab initio and experimental study of K Cu2 Se2
;
_journal_name_full
'Physical Review, Serie 3. B - Condensed Matter (18,1978-)'
_journal_page_first              134105-1
_journal_page_last               134105-8
_journal_volume                  67
_journal_year                    2003
_chemical_formula_sum            'Cu2 K Se2'
_chemical_name_systematic        'K Cu2 Se2'
_space_group_IT_number           69
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.654
_cell_length_b                   5.682
_cell_length_c                   13.643
_cell_volume                     438.295
_citation_journal_id_ASTM        PRBMDO
_cod_data_source_file            Tiedje_PRBMDO_2003_879.cif
_cod_data_source_block           Cu2K1Se2
_cod_original_cell_volume        438.2954
_cod_original_formula_sum        'Cu2 K1 Se2'
_cod_database_code               1533603
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
x,y+1/2,z+1/2
-x,-y+1/2,z+1/2
x,-y+1/2,-z+1/2
-x,y+1/2,-z+1/2
-x,-y+1/2,-z+1/2
x,y+1/2,-z+1/2
-x,y+1/2,z+1/2
x,-y+1/2,z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,z+1/2
x+1/2,-y,-z+1/2
-x+1/2,y,-z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y,-z+1/2
-x+1/2,y,z+1/2
x+1/2,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,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
K1 K+1 0.5 0 0 1 0.0
Cu1 Cu+1 0.25 0.25 0.25 1 0.0
Se1 Se-1 0 0 0.1428 1 0.0
