#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017079.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_9017079
loop_
_publ_author_name
'Bindi, L.'
'Nishi, M.'
'Tsuchiya, J.'
'Irifune, T.'
_publ_section_title
;
 Crystal chemistry of dense hydrous magnesium silicates: The structure of phase H,
 MgSiH2O4, synthesized at 45 GPa and 1000 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1802
_journal_page_last               1805
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H Mg0.5 O2 Si0.5'
_chemical_name_mineral           'Phase H'
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.733
_cell_length_b                   4.3250
_cell_length_c                   2.8420
_cell_formula_units_Z            2
_cell_volume                     58.176
_database_code_amcsd             0020313
_exptl_crystal_density_diffrn    3.380
_exptl_crystal_pressure_history  'synthesized at 45 GPa'
_exptl_crystal_thermal_history   'synthesized at 45 GPa and 1000 C'
_cod_data_source_file            inputs/fixed/downloads/05/05800.cif
_cod_data_source_block           05800
_cod_original_formula_sum        '(Mg.5 Si.5) O2 H'
_cod_database_code               9017079
loop_
_space_group_symop_operation_xyz
x,y,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,1/2+z
1/2+x,1/2-y,1/2-z
x,y,-z
-x,-y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mg 0.00000 0.00000 0.00000 0.50000 0.01270
Si 0.00000 0.00000 0.00000 0.50000 0.01270
O 0.34730 0.23030 0.00000 1.00000 0.01780
H 0.47500 0.04200 0.00000 0.50000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020313
