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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/65/9016593.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_9016593
loop_
_publ_author_name
'Antao, S. M.'
_publ_section_title
;
 Structural trends for celestite (SrSO4), anglesite (PbSO4), and barite (BaSO4):
 confirmation of expected variations within SO4 groups
;
_journal_name_full               'American Mineralogist'
_journal_page_first              661
_journal_page_last               665
_journal_paper_doi               10.2138/am.2012.3905
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Saxony, Ngar Majunga, Madagascar'
_chemical_formula_sum            'Ba0.001 Fe0.001 O4 S Sr0.966'
_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                   6.87032
_cell_length_b                   8.36030
_cell_length_c                   5.34732
_cell_formula_units_Z            4
_cell_volume                     307.139
_database_code_amcsd             0018844
_exptl_crystal_density_diffrn    3.912
_cod_original_formula_sum        'Sr.966 Fe.001 Ba.001 S O4'
_cod_database_code               9016593
loop_
_space_group_symop_operation_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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Sr 0.15826 0.18405 0.25000 0.96600 0.01010
Fe 0.15826 0.18405 0.25000 0.00100 0.01010
Ba 0.15826 0.18405 0.25000 0.00100 0.01010
S 0.18430 0.43880 0.75000 1.00000 0.00890
O1 0.09330 0.59520 0.75000 1.00000 0.01680
O2 0.04010 0.30670 0.75000 1.00000 0.01550
O3 0.31200 0.42230 0.97430 1.00000 0.01120
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018844
