/usr/share/avogadro/crystals/sulfates/SrSO4-Celestine.cif is in avogadro-data 1.2.0-3.
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# All data on this site have been placed in the public domain by the
# contributors.
#------------------------------------------------------------------------------
#$Date: 2010-06-10 15:11:07 +0000 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: svn://cod.ibt.lt/cod/cif/9/9004483.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9004483
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 'O4 S Sr'
_chemical_name_mineral Celestine
_space_group_IT_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_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 6.8671
_cell_length_b 8.3545
_cell_length_c 5.3458
_cell_volume 306.695
_exptl_crystal_density_diffrn 3.978
_[local]_cod_chemical_formula_sum_orig 'Sr S O4'
_cod_database_code 9004483
_amcsd_database_code AMCSD#0005517
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_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
Sr 0.01005 0.00757 0.01681 0.00026 0.00000 0.00000
S 0.00797 0.00762 0.00896 -0.00014 0.00000 0.00000
O1 0.01950 0.01190 0.02990 0.00840 0.00000 0.00000
O2 0.01260 0.01610 0.02100 -0.00660 0.00000 0.00000
O3 0.01380 0.01560 0.01160 -0.00110 -0.00400 0.00060
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sr 0.15818 0.18395 0.25000
S 0.18505 0.43797 0.75000
O1 0.09230 0.59520 0.75000
O2 0.04180 0.30710 0.75000
O3 0.31070 0.42220 0.97440
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