#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100727.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_8100727
loop_
_publ_author_name
'So, Won-Wook'
'Martin, Benjamin R.'
'Dorhout, Peter K.'
_publ_section_title
;
Crystal structure of caesium tetrathioantimonate(V), Cs₃SbS₄
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              302
_journal_page_last               302
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'Cs3 Sb S4'
_chemical_formula_sum            'Cs3 S4 Sb'
_chemical_formula_weight         648.72
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9398(19)
_cell_length_b                   11.667(2)
_cell_length_c                   9.9912(17)
_cell_measurement_temperature    298(2)
_cell_volume                     1158.7(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    3.719
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_formula_sum        'Cs3 Sb S4'
_cod_database_code               8100727
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.34697(17) 0.2500 0.58757(17) 0.0475(5) Uani 1 4 c d S . .
Cs2 Cs 0.54519(12) 0.04146(9) 0.20464(11) 0.0330(3) Uani 1 8 d d . . .
Sb1 Sb 0.27496(15) 0.2500 0.01883(15) 0.0211(4) Uani 1 4 c d S . .
S1 S 0.2967(6) 0.2500 0.2512(5) 0.0277(16) Uani 1 4 c d S . .
S2 S 0.4894(6) 0.2500 0.9252(6) 0.0317(17) Uani 1 4 c d S . .
S3 S 0.3366(5) -0.0844(4) 0.4541(5) 0.0404(13) Uani 1 8 d d . . .
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
Cs1 S1 3.398(6) . ?
Cs1 S2 3.556(6) 6_557 ?
Cs1 S2 3.659(7) . ?
Cs1 S3 3.715(5) 3_656 ?
Cs1 S3 3.715(5) 5_656 ?
Cs1 S3 4.124(5) . ?
Cs1 S3 4.124(5) 7_565 ?
Cs1 Cs2 4.1258(15) 3_656 ?
Cs1 Cs2 4.1258(15) 5_656 ?
Cs1 Sb1 4.368(2) 1_556 ?
Cs1 Sb1 4.385(3) 6_656 ?
Cs1 Cs2 4.8416(19) 6_556 ?
Cs2 S1 3.498(5) . ?
Cs2 S1 3.516(5) 6_656 ?
Cs2 S3 3.559(5) . ?
Cs2 S3 3.614(5) 6_656 ?
Cs2 S3 3.641(5) 5_656 ?
Cs2 S2 3.656(3) 5_656 ?
Cs2 S2 3.744(5) 1_554 ?
Cs2 Sb1 4.0719(17) . ?
Cs2 Cs1 4.1258(15) 5_656 ?
Cs2 Cs2 4.297(2) 5_655 ?
Cs2 Sb1 4.3324(17) 6_656 ?
Cs2 Sb1 4.4434(15) 5_655 ?
Sb1 S3 2.320(4) 2_554 ?
Sb1 S3 2.320(4) 8_665 ?
Sb1 S2 2.328(6) 1_554 ?
Sb1 S1 2.332(6) . ?
Sb1 Cs2 4.0719(17) 7_565 ?
Sb1 Cs2 4.3324(17) 4_455 ?
Sb1 Cs2 4.3324(17) 6_556 ?
Sb1 Cs1 4.368(2) 1_554 ?
Sb1 Cs1 4.385(3) 6_556 ?
Sb1 Cs2 4.4434(15) 5_655 ?
Sb1 Cs2 4.4434(15) 3_655 ?
S1 Cs2 3.498(5) 7_565 ?
S1 Cs2 3.516(5) 6_556 ?
S1 Cs2 3.516(5) 4_455 ?
S2 Sb1 2.328(6) 1_556 ?
S2 Cs1 3.556(6) 6_657 ?
S2 Cs2 3.656(3) 5_656 ?
S2 Cs2 3.656(3) 3_656 ?
S2 Cs2 3.744(5) 7_566 ?
S2 Cs2 3.744(5) 1_556 ?
S3 Sb1 2.320(4) 2 ?
S3 Cs2 3.614(5) 6_556 ?
S3 Cs2 3.641(5) 5_656 ?
S3 Cs1 3.715(5) 5_656 ?
