#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010269.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
_chemical_name_systematic          'Barium trio-trisulfide'
_chemical_formula_structural       'Ba S3'
_chemical_formula_sum              'Ba S3'
_publ_section_title
;
The Structure of Polysulfides: I. Barium Trisulfide
;
loop_
_publ_author_name
  'Miller, W S'
  'King, A J'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    94
_journal_year                      1936
_journal_page_first                439
_journal_page_last                 446
_cell_length_a                     8.32
_cell_length_b                     9.64
_cell_length_c                     4.82
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       386.6
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.64
_symmetry_space_group_name_H-M     'P 21 21 2'
_symmetry_Int_Tables_number        18
_symmetry_cell_setting             orthorhombic
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_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  S1-   -0.667
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