#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/48/9014889.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_9014889
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        'Elk Creek, South Dakota, USA'
_chemical_formula_sum            'Ba0.985 Ca0.002 Mg0.002 O4 S Sr0.007'
_chemical_name_mineral           Barite
_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                   7.15505
_cell_length_b                   8.88101
_cell_length_c                   5.45447
_cell_formula_units_Z            4
_cell_volume                     346.599
_database_code_amcsd             0018846
_exptl_crystal_density_diffrn    4.447
_cod_original_formula_sum        'Ba.985 Sr.007 Mg.002 Ca.002 S O4'
_cod_database_code               9014889
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
Ba 0.15803 0.18445 0.25000 0.98500 0.01120
Sr 0.15803 0.18445 0.25000 0.00700 0.01120
Mg 0.15803 0.18445 0.25000 0.00200 0.01120
Ca 0.15803 0.18445 0.25000 0.00200 0.01120
S 0.19161 0.43803 0.75000 1.00000 0.00610
O1 0.10810 0.58740 0.75000 1.00000 0.01780
O2 0.04800 0.31870 0.75000 1.00000 0.01040
O3 0.31010 0.42000 0.96950 1.00000 0.00860
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018846
