#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000650.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_9000650
loop_
_publ_author_name
'Miyake M'
'Minato I'
'Morikawa H'
'Iwai S I'
_publ_section_title
;
 Crystal structure and sulphate force constants of barite, celesite, and
 anglesite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              506
_journal_page_last               510
_journal_volume                  63
_journal_year                    1978
_chemical_formula_sum            'Ba O4 S'
_[local]_cod_chemical_formula_sum_orig 'Ba S O4'
_chemical_name_mineral           Barite
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.157
_cell_length_b                   8.884
_cell_length_c                   5.457
_cell_volume                     346.971
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba 0.15850 0.18450 0.25000
S 0.19110 0.43750 0.75000
O1 0.10600 0.58780 0.75000
O2 0.04940 0.31770 0.75000
O3 0.31140 0.41990 0.97020
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba 0.01090 0.01080 0.01312 -0.00064 0.00000 0.00000
S 0.00960 0.01120 0.00935 -0.00032 0.00000 0.00000
O1 0.02335 0.01719 0.02565 0.00837 0.00000 0.00000
O2 0.01012 0.03519 0.02112 -0.00966 0.00000 0.00000
O3 0.01401 0.01919 0.01071 -0.00097 -0.00237 0.00025