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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/4/34/36/4343671.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_4343671
loop_
_publ_author_name
'Li, T.I.'
'Stucky, G.D.'
_publ_section_title
;
 Exchange interactions in polynuclear transition metal complexes.
 Structural properties of cesium tribromocuprate(II), Cs Cu Br3, a
 strongly coupled copper(II) system
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              441
_journal_page_last               445
_journal_volume                  12
_journal_year                    1973
_chemical_formula_sum            'Br3 Cs Cu'
_chemical_name_systematic        'Cs Cu Br3'
_space_group_IT_number           20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.776
_cell_length_b                   7.666
_cell_length_c                   12.653
_cell_volume                     1239.245
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Li_INOCAJ_1973_623.cif
_cod_data_source_block           Br3Cs1Cu1
_cod_original_formula_sum        'Br3 Cs1 Cu1'
_cod_database_code               4343671
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y,-z
-x,y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-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
Br2 Br-1 0.0747 0.2641 0.0295 1 0.0
Br1 Br-1 0.3025 0.5 0 1 0.0
Cs1 Cs+1 0.3255 0 0 1 0.0
Br4 Br-1 0 0.5291 0.25 1 0.0
Cu1 Cu+2 0.1559 0.5046 0.1287 1 0.0
Br3 Br-1 0.2607 0.2614 0.2762 1 0.0
Cs2 Cs+1 0 0.0139 0.25 1 0.0
