#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9006823.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_9006823
loop_
_publ_author_name
'Kagi, H.'
'Parise, J. B.'
'Cho, H.'
'Rossman, G. R.'
'Loveday, J. S.'
_publ_section_title
;
 Hydrogen bonding interactions in phase A [Mg7Si2O8(OH)6]
 at ambient and high pressure
 Sample: P = 3.2 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              225
_journal_page_last               233
_journal_volume                  27
_journal_year                    2000
_chemical_formula_sum            'H6 Mg7 O14 Si2'
_chemical_name_mineral           Phase-A
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.7972
_cell_length_b                   7.7972
_cell_length_c                   9.5071
_cell_volume                     500.560
_diffrn_ambient_pressure         3.2e+06
_exptl_crystal_density_diffrn    3.028
_[local]_cod_chemical_formula_sum_orig 'Mg7 Si2 O14 H6'
_cod_database_code               9006823
_amcsd_database_code             AMCSD#0008344
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,1/2+z
-y,x-y,z
-x,-y,1/2+z
-x+y,-x,z
y,-x+y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg1 0.37220 0.45470 0.38570 0.00355
Mg2 0.22520 0.24380 0.11270 0.00355
Mg3 0.33333 0.66667 0.10290 0.00355
Si1 0.66667 0.33333 0.17410 0.00215
Si2 0.00000 0.00000 0.40180 0.00215
O1 0.20010 0.02740 -0.02400 0.00317
O2 0.47660 0.09880 0.48440 0.00317
O3 0.45380 0.29470 0.23200 0.00317
O4 0.17040 0.43670 0.23980 0.00317
O5 0.66667 0.33333 0.00000 0.00317
O6 0.00000 0.00000 0.23230 0.00317
HD1 0.45400 0.16500 0.40000 0.01874
HD2 0.03200 0.36300 0.23300 0.01874