#------------------------------------------------------------------------------
#$Date: 2019-01-24 03:23:59 +0100 (jue 24 de ene de 2019) $
#$Revision: 213279 $
#$URL: svn://www.crystallography.net/cod/cif/1/55/05/1550517.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_1550517
loop_
_publ_author_name
'Cohen, R.E.'
'Lin, Y.'
_publ_section_title
;
 Prediction of a potential high-pressure structure of FeSiO3
;
_journal_name_full               'Physical Review B'
_journal_page_first              140102
_journal_page_last               140104
_journal_volume                  90
_journal_year                    2014
_chemical_formula_sum            'Fe O3 Si'
_chemical_name_common            FeSiO3
_chemical_name_mineral           'post-perovskite II of FeSiO3'
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.08200
_cell_length_b                   5.47800
_cell_length_c                   2.49500
_cell_volume                     137.797
_cod_data_source_file            FeSiO3-ppv-II-100GPa.cif
_cod_data_source_block           FeSiO3_ppvII
_cod_original_formula_sum        'Fe Si O3'
_cod_database_code               1550517
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x, -y, z'
'x, y, -z'
'-x, y, -z'
'x, -y, z'
'x, -y, -z'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, -y+1/2, z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Fe 1.0 0.250000 0.250000 0.000000 Biso 1.000000 Fe
Si1 1.0 0.000000 0.000000 0.000000 Biso 1.000000 Si
Si2 1.0 0.500000 0.000000 0.500000 Biso 1.000000 Si
O1 1.0 0.000000 0.702000 0.000000 Biso 1.000000 O
O2 1.0 0.336000 0.000000 0.500000 Biso 1.000000 O
O3 1.0 0.115000 0.000000 0.500000 Biso 1.000000 O
