#------------------------------------------------------------------------------
#$Date: 2025-08-23 02:11:47 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301881 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/44/9004485.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9004485
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            'Ba O4 S'
_chemical_name_mineral           Barite
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1540
_cell_length_b                   8.8790
_cell_length_c                   5.4540
_cell_volume                     346.440
_database_code_amcsd             0005559
_cod_original_formula_sum        'Ba S O4'
_cod_database_code               9004485
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
Ba 0.01025 0.00843 0.01298 -0.00048 0.00000 0.00000
S 0.00910 0.00840 0.00930 0.00033 0.00000 0.00000
O1 0.02660 0.01310 0.02800 0.01050 0.00000 0.00000
O2 0.01170 0.02090 0.02020 -0.00670 0.00000 0.00000
O3 0.01490 0.01490 0.01030 -0.00200 -0.00280 0.00080
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba 0.15842 0.18453 0.25000
S 0.19082 0.43749 0.75000
O1 0.10720 0.58700 0.75000
O2 0.04980 0.31760 0.75000
O3 0.31180 0.41940 0.97040
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005559
2 AMCSD 0005560
3 PubChem 139207729
loop_
_[local]_alternative_name_id
_[local]_alternative_name_type
_[local]_alternative_name_source
_[local]_alternative_name_source_id
_[local]_alternative_name_value
1 mineral AMCSD 0005559 Barite
2 mineral AMCSD 0005560 Baryte
