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#$Date: 2015-09-28 10:44:10 +0100 (Mon, 28 Sep 2015) $
#$Revision: 158473 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/25/1532544.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_1532544
loop_
_publ_author_name
'Huang Fuqiang'
'Somers, R.C.'
'van Duyne, R.P.'
'McFarland, A.D.'
'Ibers, J.A.'
_publ_section_title
;
 Syntheses, structures, optical properties and theoretical calculations of
 Cs2 Bi2 Zn S5, Cs2 Bi2 Cd S5 and Cs2 Bi2 Mn S5
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              334
_journal_page_last               341
_journal_volume                  174
_journal_year                    2003
_chemical_formula_sum            'Bi2 Cd Cs2 S5'
_chemical_name_systematic        'Cs2 Bi2 Cd S5'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.817
_cell_length_b                   4.1782
_cell_length_c                   18.473
_cell_volume                     1220.818
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            HuangFuqiang_JSSCBI_2003_137.cif
_cod_data_source_block           Bi2Cd1Cs2S5
_cod_chemical_formula_sum_orig   'Bi2 Cd1 Cs2 S5'
_cod_database_code               1532544
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-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
Bi1 Bi+3 0.25564 0.25 0.01784 1 0.0
S2 S-2 0.1355 0.25 0.4751 1 0.0
S3 S-2 0.1998 0.25 0.839 1 0.0
Bi2 Bi+3 0.29293 0.25 0.69497 1 0.0
S4 S-2 0.3183 0.25 0.147 1 0.0
S1 S-2 0.105 0.25 0.2497 1 0.0
Cs2 Cs+1 0.46483 0.25 0.38778 1 0.0
S5 S-2 0.3635 0.25 0.5617 1 0.0
Cd1 Cd+2 0.21184 0.25 0.35428 1 0.0
Cs1 Cs+1 0.00644 0.25 0.62705 1 0.0