#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/10/9001024.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_9001024
loop_
_publ_author_name
'Duesler, E. N.'
'Foord, E. E.'
_publ_section_title
;
 Crystal structure of hashemite, BaCrO4, a barite structure type
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1217
_journal_page_last               1220
_journal_volume                  71
_journal_year                    1986
_chemical_compound_source
'from a stone quarry 60 km southeast of Amman, west-central Jordan'
_chemical_formula_sum            'Ba Cr0.9 O4 S0.1'
_chemical_name_mineral           Hashemite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.1028
_cell_length_b                   5.5276
_cell_length_c                   7.3314
_cell_formula_units_Z            4
_cell_volume                     368.891
_database_code_amcsd             0001046
_exptl_crystal_density_diffrn    4.525
_cod_original_formula_sum        'Ba (Cr.9 S.1) O4'
_cod_database_code               9001024
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-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 0.02420 0.03480 0.02590 0.00000 -0.00030 0.00000
Cr 0.02450 0.02750 0.02400 0.00000 0.00040 0.00000
S 0.02450 0.02750 0.02400 0.00000 0.00040 0.00000
O1 0.03100 0.05600 0.04800 0.00000 0.01300 0.00000
O2 0.04300 0.04800 0.03200 0.00000 -0.00900 0.00000
O3 0.03100 0.02800 0.03400 0.00000 -0.00100 0.00200
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba 0.81690 0.75000 -0.15551 1.00000
Cr 0.44225 0.75000 0.19404 0.90000
S 0.44225 0.75000 0.19404 0.10000
O1 0.60990 0.75000 0.11460 1.00000
O2 0.31850 0.75000 0.03300 1.00000
O3 0.41800 0.50780 0.32310 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001046
