#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000037.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_1000037
loop_
_publ_author_name
'Colville, A A'
'Staudhammer, K'
_publ_section_title
;
A Refinement of the Structure of Barite
;
_journal_coden_ASTM              AMMIAY
_journal_name_full               'American Mineralogist'
_journal_page_first              1877
_journal_page_last               1880
_journal_volume                  52
_journal_year                    1967
_chemical_compound_source
;
from Cow Green Mine, Teesdale, Durham, England
;
_chemical_formula_structural     'Ba S O4'
_chemical_formula_sum            'Ba O4 S'
_chemical_name_mineral           Barite
_chemical_name_systematic        'Barium sulfate'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_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                   8.884(4)
_cell_length_b                   5.458(3)
_cell_length_c                   7.153(3)
_cell_volume                     346.8
_refine_ls_R_factor_all          0.051
_cod_database_code               1000037
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 0.1846(1) 0.25 0.1581(1) 1. 0 d
S1 S6+ 4 c 0.4370(2) 0.75 0.1914(3) 1. 0 d
O1 O2- 4 c 0.5878(6) 0.75 0.1062(10) 1. 0 d
O2 O2- 4 c 0.3192(6) 0.75 0.0515(10) 1. 0 d
O3 O2- 8 d 0.4186(4) 0.9702(5) 0.3190(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
S6+ 6.000
O2- -2.000