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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/1/53/99/1539944.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_1539944
loop_
_publ_author_name
'Wells, A.F.'
_publ_section_title
;
 The Crystal Structure of Cs Cu Cl3 and the Crystal Chemistry of Complex
 Halides A B X3
;
_journal_name_full               'Journal of the Chemical Society'
_journal_page_first              1662
_journal_page_last               1670
_journal_volume                  1947
_journal_year                    1947
_chemical_formula_sum            'Cl3 Cs Cu'
_chemical_name_systematic        'Cs Cu Cl3'
_space_group_IT_number           178
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   7.2
_cell_length_b                   7.2
_cell_length_c                   18
_cell_volume                     808.106
_citation_journal_id_ASTM        JCSOA9
_cod_data_source_file            Wells_JCSOA9_1947_1494.cif
_cod_data_source_block           Cl3Cs1Cu1
_cod_original_cell_volume        808.1056
_cod_original_sg_symbol_Hall     'P 61 2 (x,y,z+5/12)'
_cod_original_formula_sum        'Cl3 Cs1 Cu1'
_cod_database_code               1539944
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/6
-y,x-y,z+1/3
-x,-y,z+1/2
-x+y,-x,z+2/3
y,-x+y,z+5/6
-y,-x,-z+5/6
x-y,-y,-z
x,x-y,-z+1/6
y,x,-z+1/3
-x+y,y,-z+1/2
-x,-x+y,-z+2/3
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 0.07 0 0 1 0.0
Cl1 Cl-1 0.9 0.8 0.25 1 0.0
Cs1 Cs+1 0.345 0.69 0.25 1 0.0
Cl2 Cl-1 0.35 0.22 0.25 1 0.0
