#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/01/9010193.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_9010193
loop_
_publ_author_name
'Yusa, H.'
'Sata, N.'
'Ohishi, Y.'
_publ_section_title
;Rhombohedral (9R) and hexagonal (6H) perovskites in barium silicates under
 high pressure Sample: P = 48.5 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              648
_journal_page_last               654
_journal_paper_doi               10.2138/am.2007.2314
_journal_volume                  92
_journal_year                    2007
_chemical_formula_structural     BaSiO3
_chemical_formula_sum            'Ba O3 Si'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.1125
_cell_length_b                   5.1125
_cell_length_c                   12.3871
_cell_formula_units_Z            6
_cell_volume                     280.393
_database_code_amcsd             0004314
_diffrn_ambient_pressure         4.85e+07
_exptl_crystal_density_diffrn    7.583
_cod_original_formula_sum        'Ba Si O3'
_cod_database_code               9010193
_amcsd_formula_title             BaSiO3
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,1/2-z
x-y,x,1/2+z
-y,-x,z
y,x,-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,1/2-z
-x,-y,1/2+z
x,x-y,z
-x,-x+y,-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x+y,y,z
x-y,-y,-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
Ba1 0.00000 0.00000 0.25000 0.00540
Ba2 0.33333 0.66667 0.09510 0.00650
Si1 0.00000 0.00000 0.00000 0.00850
Si2 0.33333 0.66667 0.85670 0.00850
O1 0.52790 0.05580 0.25000 0.00400
O2 0.83760 0.67510 0.07820 0.00430
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004314
