/usr/share/avogadro/crystals/sulfates/BaSO4-Barite.cif is in avogadro-data 1.2.0-3.
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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://cod.ibt.lt/cod/cif/9/9004485.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_9004485
loop_
_publ_author_name
'Jacobsen S D'
'Smyth J R'
'Swope R J'
'Downs R T'
_publ_section_title
;
Rigid-body character of the SO4 groups in celestine, anglesite and
barite
;
_journal_name_full 'The Canadian Mineralogist'
_journal_page_first 1053
_journal_page_last 1060
_journal_volume 36
_journal_year 1998
_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 7.1540
_cell_length_b 8.8790
_cell_length_c 5.4540
_cell_volume 346.440
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 0.15842 0.18453 0.25000
S 0.19082 0.43749 0.75000
O1 0.10720 0.58700 0.75000
O2 0.04980 0.31760 0.75000
O3 0.31180 0.41940 0.97040
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 0.01025 0.00843 0.01298 -0.00048 0.00000 0.00000
S 0.00910 0.00840 0.00930 0.00033 0.00000 0.00000
O1 0.02660 0.01310 0.02800 0.01050 0.00000 0.00000
O2 0.01170 0.02090 0.02020 -0.00670 0.00000 0.00000
O3 0.01490 0.01490 0.01030 -0.00200 -0.00280 0.00080
_cod_database_code 9004485
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