#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004122.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_9004122
loop_
_publ_author_name
'Hill R J'
_publ_section_title
;
 A further refinement of the barite structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              522
_journal_page_last               526
_journal_volume                  15
_journal_year                    1977
_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 n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.8842
_cell_length_b                   5.4559
_cell_length_c                   7.1569
_cell_volume                     346.904
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba 0.18450 0.25000 0.15850
S 0.43730 0.75000 0.19130
O1 0.58900 0.75000 0.10660
O2 0.31830 0.75000 0.05180
O3 0.42040 0.97000 0.31160
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 0.00920 0.01297 0.00986 0.00000 -0.00097 0.00000
S 0.01040 0.01312 0.00856 0.00000 0.00097 0.00000
O1 0.01160 0.02624 0.02880 0.00000 0.00483 0.00000
O2 0.02799 0.02971 0.01401 0.00000 -0.00548 0.00000
O3 0.01400 0.01463 0.01246 0.00368 -0.00097 -0.00218