#------------------------------------------------------------------------------
#$Date: 2017-12-28 02:46:07 +0200 (Thu, 28 Dec 2017) $
#$Revision: 204552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/85/1548550.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_1548550
loop_
_publ_author_name
'Kanzaki, M.'
'Xue, X.'
_publ_section_title
;
 Protoenstatite in MgSiO3 samples prepared by conventional solid state
 reaction : DFT optimized structure (0 K)
;
_journal_name_full
'Journal of Petrological and Mineralogical Sciences'
_journal_page_first              359
_journal_page_last               364
_journal_volume                  112
_journal_year                    2017
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_common            'dft optimized protoenstatite'
_chemical_name_mineral           protoenstatite
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.2732
_cell_length_b                   8.7266
_cell_length_c                   5.3217
_cell_volume                     430.651
_diffrn_ambient_temperature      0
_cod_data_source_file            protoenstatite_dft.cif
_cod_data_source_block           protoenstatite
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               1548550
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x, y, -z+1/2'
'x, -y, z+1/2'
'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
Mg1 1.0 0.000000 0.904800 0.250000 Biso 1.000000 Mg
Mg2 1.0 0.000000 0.264700 0.250000 Biso 1.000000 Mg
Si 1.0 0.291800 0.091600 0.066600 Biso 1.000000 Si
O1 1.0 0.117300 0.093600 0.079200 Biso 1.000000 O
O2 1.0 0.376700 0.250600 0.070000 Biso 1.000000 O
O3 1.0 0.350200 0.974300 0.289200 Biso 1.000000 O