#------------------------------------------------------------------------------
#$Date: 2025-11-01 13:29:51 +0100 (Sat 01 de Nov de 2025) $
#$Revision: 303136 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/44/9004483.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_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2ab'
_space_group_name_H-M_alt        'P b n m'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8671
_cell_length_b                   8.3545
_cell_length_c                   5.3458
_cell_volume                     306.695
_database_code_amcsd             0005557
_exptl_crystal_density_diffrn    3.978
_cod_original_formula_sum        'Sr S O4'
_cod_database_code               9004483
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,y,1/2-z
3 -x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 1/2-x,1/2+y,1/2-z
6 1/2-x,1/2+y,z
7 1/2+x,1/2-y,-z
8 -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
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005557
2 PubChem 139207728
3 ROD 1000433
4 ROD 1000523
5 ROD 3500016
6 ROD 3500145
7 ROD 3500208
8 ROD 3500259
