#------------------------------------------------------------------------------
#$Date: 2018-06-10 13:45:45 +0300 (Sun, 10 Jun 2018) $
#$Revision: 208247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/09/4310948.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_4310948
loop_
_publ_author_name
'Youngsik Kim'
'Steve W. Martin'
_publ_section_title
;
 Synthesis and Crystal Structure of Barium Thioborate Ba7(BS3)4S
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2773
_journal_page_last               2775
_journal_paper_doi               10.1021/ic035454m
_journal_volume                  43
_journal_year                    2004
_chemical_formula_structural     Ba7(BS3)4S
_chemical_formula_sum            'B4 Ba7 S13'
_chemical_formula_weight         1421.391
_chemical_formula_weight_meas    1421.400
_chemical_name_common            'Barium thioborate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_date             103-12-03
_audit_creation_method           'Created with Diamond v2.0'
_audit_update_record             103-12-03
_cell_angle_alpha                90.000
_cell_angle_beta                 90.095(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   10.1750(15)
_cell_length_b                   23.970(4)
_cell_length_c                   10.1692(15)
_cell_volume                     2480.2(7)
_refine_ls_R_factor_all          0.032
_cod_data_source_file            ic035454msi20031205_041108.cif
_cod_data_source_block           mar01
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-11
;
_cod_original_formula_sum        'Ba7 B4 S13'
_cod_database_code               4310948
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Ba1 Ba 1.0000 0.3315(0) 0.2500 1.000 4 e ? d Uani 0.01105(11)
Ba2 Ba 0.6057(0) 0.3278(0) 0.0302(0) 1.000 8 f ? d Uani 0.01061(10)
Ba3 Ba 1.2204(0) 0.325(0) -0.1441(0) 1.000 8 f ? d Uani 0.01113(10)
Ba4 Ba 0.5000 0.5099(0) 0.2500 1.000 4 e ? d Uani 0.01464(12)
Ba5 Ba 1.0000 0.5019(0) 0.2500 1.000 4 e ? d Uani 0.01203(11)
S1 S 1.0445(1) 0.418(0) -0.0015(1) 1.000 8 f ? d Uani 0.0118(2)
S2 S 0.7425(1) 0.4233(0) 0.2051(1) 1.000 8 f ? d Uani 0.0128(2)
S3 S 1.3126(1) 0.3104(1) 0.1527(1) 1.000 8 f ? d Uani 0.0124(3)
S4 S 0.7663(1) 0.4197(0) -0.1476(1) 1.000 8 f ? d Uani 0.0126(2)
S5 S 0.9018(1) 0.3058(0) -0.0611(1) 1.000 8 f ? d Uani 0.0126(3)
S6 S 1.0000 0.2039(1) 0.2500 1.000 4 e ? d Uani 0.0114(3)
S7 S 0.3993(1) 0.4244(0) 0.0154(1) 1.000 8 f ? d Uani 0.0139(3)
B1 B 0.3206(5) 0.3887(3) 0.1492(6) 1.000 8 f ? d Uani 0.0138(11)
B2 B 0.9013(5) 0.3833(3) -0.0677(5) 1.000 8 f ? d Uani 0.0125(11)
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Ba ? 1.200
S ? 1.200
B ? 1.200
