#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/05/4000591.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_4000591
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0502931
_journal_year                    2005
_chemical_formula_sum            'Ag Bi3 S5'
_chemical_formula_weight         895.11
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.158(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.345(3)
_cell_length_b                   4.0416(8)
_cell_length_c                   16.439(3)
_cell_measurement_temperature    293(2)
_cell_volume                     884.3(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    6.723
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4000591
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.73921(4) 0.0000 0.11099(3) 0.01972(18) Uani 1 2 d S . .
Bi2 Bi 0.97401(4) -0.5000 0.21651(3) 0.02122(19) Uani 1 2 d S . .
Bi3 Bi 1.21985(4) -1.0000 0.38938(3) 0.02492(19) Uani 1 2 d S . .
Ag1 Ag 1.0000 -1.0000 0.0000 0.0398(5) Uani 1 4 d S . .
Ag2 Ag 1.0000 -0.5000 0.5000 0.0304(4) Uani 1 4 d S . .
S1 S 0.8625(2) -0.5000 0.0551(2) 0.0189(7) Uani 1 2 d S . .
S2 S 0.8426(3) 0.0000 0.2590(2) 0.0188(7) Uani 1 2 d S . .
S3 S 0.5992(3) -0.5000 0.1519(3) 0.0347(10) Uani 1 2 d S . .
S4 S 1.0768(3) -0.5000 0.3617(2) 0.0229(8) Uani 1 2 d S . .
S5 S 1.1508(2) -1.0000 0.5338(2) 0.0156(6) Uani 1 2 d S . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 S2 2.708(3) . ?
Bi1 S1 2.803(2) . ?
Bi1 S1 2.803(2) 1_565 ?
Bi1 S3 2.865(3) . ?
Bi1 S3 2.865(3) 1_565 ?
Bi1 S1 2.959(3) 7_645 ?
Bi2 S4 2.666(4) . ?
Bi2 S2 2.797(2) 1_545 ?
Bi2 S2 2.797(2) . ?
Bi2 S3 2.874(3) 3 ?
Bi2 S3 2.874(3) 3_545 ?
Bi2 S1 2.947(3) . ?
Bi3 S5 2.609(3) . ?
Bi3 S4 2.795(3) 1_545 ?
Bi3 S4 2.795(3) . ?
Bi3 S5 2.888(2) 7_736 ?
Bi3 S5 2.888(2) 7_726 ?
Ag1 S3 2.741(6) 3_545 ?
Ag1 S3 2.741(6) 7_635 ?
Ag1 S1 2.917(2) 1_545 ?
Ag1 S1 2.917(2) 5_745 ?
Ag1 S1 2.917(2) . ?
Ag1 S1 2.917(2) 5_735 ?
Ag2 S4 2.560(4) . ?
Ag2 S4 2.560(4) 5_746 ?
Ag2 S5 2.877(2) 5_736 ?
Ag2 S5 2.877(2) 1_565 ?
Ag2 S5 2.877(2) 5_746 ?
Ag2 S5 2.877(2) . ?
S1 Bi1 2.803(2) 1_545 ?
S1 Ag1 2.917(2) 1_565 ?
S1 Bi1 2.959(3) 7_645 ?
S2 Bi2 2.797(2) 1_565 ?
S3 Ag1 2.741(6) 3_455 ?
S3 Bi1 2.865(3) 1_545 ?
S3 Bi2 2.874(3) 3_445 ?
S3 Bi2 2.874(3) 3_455 ?
S4 Bi3 2.795(3) 1_565 ?
S5 Ag2 2.877(2) 1_545 ?
S5 Bi3 2.888(2) 7_736 ?
S5 Bi3 2.888(2) 7_726 ?
