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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/63/9006336.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_9006336
loop_
_publ_author_name
'Kudoh, Y.'
'Nagase, T.'
'Sasaki, S.'
'Tanaka, M.'
'Kanzaki, M.'
_publ_section_title
;
 Phase F, a new hydrous magnesium silicate synthesized at 1000 C
 and 17 GPa: Crystal structure and estimated bulk modulus
 Note: The authors withdrew this structure, it is not Phase-F
 See PCM 24 (1997) 610
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              295
_journal_page_last               299
_journal_volume                  22
_journal_year                    1995
_chemical_formula_sum            'Mg0.78 O3 Si1.06'
_chemical_name_mineral           Phase-F
_space_group_IT_number           185
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.073
_cell_length_b                   5.073
_cell_length_c                   14.013
_cell_formula_units_Z            6
_cell_volume                     312.314
_database_code_amcsd             0007918
_exptl_crystal_density_diffrn    3.086
_exptl_crystal_pressure_history  'synthesized at 1000 C and 17 GPa'
_exptl_crystal_thermal_history   'synthesized at 1000 C'
_cod_original_formula_sum        'Mg.78 Si1.06 O3'
_cod_database_code               9006336
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,z
x-y,x,1/2+z
-y,-x,1/2+z
-y,x-y,z
x-y,-y,z
-x,-y,1/2+z
x,x-y,1/2+z
-x+y,-x,z
y,x,z
y,-x+y,1/2+z
-x+y,y,1/2+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
MgM1 0.63400 0.00000 0.32100 0.29000 0.02280
SiM1 0.63400 0.00000 0.32100 0.29000 0.02280
MgM2 0.68800 0.00000 0.17600 0.16000 0.05066
SiM2 0.68800 0.00000 0.17600 0.16000 0.05066
MgM3 0.00000 0.00000 -0.02600 0.09000 0.03040
SiM3 0.00000 0.00000 -0.02600 0.09000 0.03040
MgM4 0.33333 0.66667 -0.00100 0.45000 0.03040
SiM4 0.33333 0.66667 -0.00100 0.45000 0.03040
SiT1 0.00000 0.00000 0.13400 0.48000 0.02406
SiT2 0.66667 0.33333 0.36900 0.18000 0.00127
O1 0.35700 0.00000 0.08100 1.00000 0.04053
O2 0.66100 0.00000 -0.08800 1.00000 0.05446
O3 0.33333 0.66667 0.24600 1.00000 0.03673
O4 0.00000 0.00000 0.25000 1.00000 0.09879
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007918
