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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/4/12/45/4124510.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_4124510
loop_
_publ_author_name
'McGinnety, J.A.'
_publ_section_title
;
 Cesium Tetrachlorocuprate. Structure, Crystal Forces, and Charge
 Distribution
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8406
_journal_page_last               8413
_journal_volume                  94
_journal_year                    1972
_chemical_formula_sum            'Cl4 Cs2 Cu'
_chemical_name_systematic        'Cs2 Cu Cl4'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7599
_cell_length_b                   12.3967
_cell_length_c                   7.6091
_cell_volume                     920.629
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            McGinnety_JACSAT_1972_174.cif
_cod_data_source_block           Cl4Cs2Cu1
_cod_original_cell_volume        920.6292
_cod_original_sg_symbol_Hall     '-P 2ac 2n (-x,z,y)'
_cod_original_formula_sum        'Cl4 Cs2 Cu1'
_cod_database_code               4124510
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,-z+1/2
-x,-y,z+1/2
-x,-y,-z
x-1/2,-y-1/2,z
-x-1/2,y-1/2,z-1/2
x,y,-z-1/2
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
Cu1 Cu+2 0.23054 0.41806 0.25 1 0.0
Cl1 Cl-1 0.0054 0.3812 0.25 1 0.0
Cs1 Cs+1 0.63399 0.39679 0.25 1 0.0
Cl3 Cl-1 0.2937 0.3556 -0.0112 1 0.0
Cl2 Cl-1 0.343 0.5751 0.25 1 0.0
Cs2 Cs+1 0.00556 0.67481 0.25 1 0.0
