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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/68/9006846.cif $
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#
# 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_9006846
loop_
_publ_author_name
'Holl, C. M.'
'Smyth, J. R.'
'Laustsen, H. M. S.'
'Jacobsen, S. D.'
'Downs, R. T.'
_publ_section_title
;
 Compression of witherite to 8 GPa and the crystal structure of BaCO3 II
 Sample: P = 7.05 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              467
_journal_page_last               473
_journal_paper_doi               10.1007/s002690000087
_journal_volume                  27
_journal_year                    2000
_chemical_formula_sum            'C Ba O3'
_chemical_name_mineral           Witherite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.251
_cell_length_b                   8.868
_cell_length_c                   5.762
_cell_volume                     268.313
_database_code_amcsd             0008428
_diffrn_ambient_pressure         7.05e+06
_exptl_crystal_density_diffrn    4.885
_cod_original_formula_sum        'Ba C O3'
_cod_database_code               9006846
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba 0.25000 0.41680 0.75510 0.01100
C 0.25000 0.76800 0.90500 0.01100
O1 0.25000 0.90000 0.87500 0.01500
O2 0.46000 0.68400 0.89200 0.01400