#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/77/9007759.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007759
loop_
_publ_author_name
'Skowron, A.'
'Brown, I. D.'
_publ_section_title
;
 Structure of Pb2Sb2S5
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              534
_journal_page_last               536
_journal_paper_doi               10.1107/S0108270189008346
_journal_volume                  46
_journal_year                    1990
_chemical_compound_source        Synthetic
_chemical_formula_structural     Pb2Sb2S5
_chemical_formula_sum            'Pb1.44 S5 Sb2.56'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.355
_cell_length_b                   19.783
_cell_length_c                   4.042
_cell_formula_units_Z            4
_cell_volume                     907.979
_database_code_amcsd             0010119
_exptl_crystal_density_diffrn    5.636
_cod_original_formula_sum        'Sb2.56 Pb1.44 S5'
_cod_database_code               9007759
_amcsd_formula_title             Pb2Sb2S5
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
SbM1 0.37570 0.37150 0.25000 1.00000 0.01820
SbM2 0.70220 0.47580 0.25000 0.90000 0.03260
PbM2 0.70220 0.47580 0.25000 0.10000 0.03260
SbM3 0.99830 0.40080 0.75000 0.32000 0.02880
PbM3 0.99830 0.40080 0.75000 0.68000 0.02880
SbM4 0.66780 0.29140 0.75000 0.34000 0.04070
PbM4 0.66780 0.29140 0.75000 0.66000 0.04070
S1 0.49500 0.26700 0.25000 1.00000 0.01890
S2 0.81830 0.36850 0.25000 1.00000 0.01870
S3 0.86900 0.52120 0.75000 1.00000 0.02100
S4 0.56590 0.42210 0.75000 1.00000 0.02500
S5 0.24950 0.32880 0.75000 1.00000 0.03040
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010119
