#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016991.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_9016991
loop_
_publ_author_name
'Finkelstein, G. J.'
'Dera, P. K.'
'Jahn, S.'
'Oganov, A. R.'
'Holl, C. M.'
'Meng, Y.'
'Duffy, T. S.'
_publ_section_title
;
 Phase transitions and equation of state of forsterite to 90 GPa from single-crystal
 X-ray diffraction and molecular modeling
 Note: P = 45.3 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              35
_journal_page_last               43
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mg2 O4 Si'
_chemical_name_mineral           Forsterite
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2ab'
_space_group_name_H-M_alt        'P b n m'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.5232
_cell_length_b                   9.274
_cell_length_c                   5.5467
_cell_formula_units_Z            4
_cell_volume                     232.674
_database_code_amcsd             0020327
_diffrn_ambient_pressure         4.53e+07
_exptl_crystal_density_diffrn    4.016
_cod_data_source_file            inputs/fixed/downloads/05/05622.cif
_cod_data_source_block           05622
_cod_original_formula_sum        'Mg2 Si O4'
_cod_database_code               9016991
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-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
Mg1 0.00000 0.00000 0.00000 0.00700
Mg2 0.98450 0.27420 0.25000 0.00750
Si 0.42500 0.09640 0.25000 0.00700
O1 0.76750 0.08990 0.25000 0.00750
O2 0.22710 0.44070 0.25000 0.00610
O3 0.26380 0.16920 0.02330 0.00810
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020327
