#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/02/1010269.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_1010269
loop_
_publ_author_name
'Miller, W S'
'King, A J'
_publ_section_title
;
The Structure of Polysulfides: I. Barium Trisulfide
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              439
_journal_page_last               446
_journal_volume                  94
_journal_year                    1936
_chemical_formula_structural     'Ba S3'
_chemical_formula_sum            'Ba S3'
_chemical_name_systematic        'Barium trio-trisulfide'
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.32
_cell_length_b                   9.64
_cell_length_c                   4.82
_cell_volume                     386.6
_exptl_crystal_density_meas      3.64
_cod_database_code               1010269
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 2 b 0. 0.5 0. 1. 0 d
S1 S1- 4 c 0.25 0.25 0. 1. 0 d
S2 S1- 4 c 0.25 0.5 0.5 1. 0 d
S3 S1- 4 c 0.124 0.309 0.382 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
S1- -0.667
