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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004082.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_1004082
loop_
_publ_author_name
'Benachenhou, F'
'Mairesse, G'
'Nowogrocki, G'
'Thomas, D'
_publ_section_title
;
Structural studies of Cs-K-Bi mixed chlorides relation to the crystal
structures of A₂ B M X₆, A₃ M X₆ and A₂ M X₆
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              13
_journal_page_last               26
_journal_paper_doi               10.1016/0022-4596(86)90085-X
_journal_volume                  65
_journal_year                    1986
_chemical_formula_structural     'Cs3 Bi Cl6'
_chemical_formula_sum            'Bi Cl6 Cs3'
_chemical_name_systematic        'Tricaesium bismuth hexachloride'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.70(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.017(17)
_cell_length_b                   8.252(8)
_cell_length_c                   13.121(10)
_cell_volume                     2883.4
_refine_ls_R_factor_all          0.069
_cod_database_code               1004082
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 4 d 0.25 0.25 0.5 1. 0 d
Bi2 Bi3+ 4 e 0. 0.7835(2) 0.25 1. 0 d
Cs1 Cs1+ 8 f 0.0496(1) 0.7444(4) 0.9317(2) 1. 0 d
Cs2 Cs1+ 8 f 0.1614(1) 0.8133(3) 0.2982(2) 1. 0 d
Cs3 Cs1+ 8 f 0.3462(1) 0.1863(3) 0.8546(2) 1. 0 d
Cl1 Cl1- 8 f 0.2492(3) 0.3890(11) 0.6871(7) 1. 0 d
Cl2 Cl1- 8 f 0.3235(2) 0.4548(13) 0.4639(8) 1. 0 d
Cl3 Cl1- 8 f 0.3269(4) 0.0549(14) 0.5813(8) 1. 0 d
Cl4 Cl1- 8 f 0.0572(4) 0.5536(12) 0.1815(8) 1. 0 d
Cl5 Cl1- 8 f -0.0583(4) 0.7739(16) 0.0641(7) 1. 0 d
Cl6 Cl1- 8 f 0.0576(4) 0.0263(12) 0.1928(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Cs1+ 1.000
Cl1- -1.000
