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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/1/52/84/1528453.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_1528453
loop_
_publ_author_name
'Doussier, C.'
'Moelo, Y.'
'Meerschaut, A.'
'Leone, P.'
'Evain, M.'
_publ_section_title
;
 Crystal structure of Pb2 Sb S2 I3, and re-examination of the crystal
 chemistry within the group of (Pb/Sn/Sb) chalcogeno-iodides
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              792
_journal_page_last               803
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'I3 Pb2 S2 Sb'
_chemical_name_systematic        'Pb2 Sb S2 I3'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.3262
_cell_length_b                   14.181
_cell_length_c                   16.556
_cell_volume                     1015.708
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Doussier_SSSCFJ_2007_1402.cif
_cod_data_source_block           I3Pb2S2Sb1
_cod_original_formula_sum        'I3 Pb2 S2 Sb1'
_cod_database_code               1528453
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y,-z
-x,y,-z+1/2
-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
-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
I1 I-1 0 0.0553 0.3783 1 0.0
Sb1 Sb+3 0.5 0.1481 0.5221 0.5 0.0
Pb1 Pb+2 0.5 0.1179 0.5294 0.5 0.0
I2 I-1 0 0.3488 0.25 1 0.0
S1 S-2 0 0.2314 0.5809 1 0.0
Pb2 Pb+2 0.5 0.1887 0.2629 0.5 0.0
