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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010542.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_1010542
loop_
_publ_author_name
'James, R W'
_publ_section_title
;
The Crystal Structures of Barytes, Celestine and Anglesite
;
_journal_coden_ASTM              PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first              598
_journal_page_last               620
_journal_paper_doi               10.1098/rspa.1925.0148
_journal_volume                  109
_journal_year                    1925
_chemical_formula_structural     'Ba S O4'
_chemical_formula_sum            'Ba O4 S'
_chemical_name_systematic        'Barium sulfate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.85
_cell_length_b                   5.43
_cell_length_c                   7.13
_cell_volume                     342.6
_cod_database_code               1010542
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-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+ 4 c 0.318 0.25 0.3388 1. 0 d
S1 S6+ 4 c 0.432 0.25 -0.1386 1. 0 d
O1 O2- 4 c -1. -1. -1. 4. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
S6+ 6.000
O2- -2.000