#------------------------------------------------------------------------------
#$Date: 2009-11-20 13:07:27 +0200 (Fri, 20 Nov 2009) $
#$Revision: 893 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9006822.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_9006822
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 = 0 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
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.8563
_cell_length_b                   7.8563
_cell_length_c                   9.5642
_cell_volume                     511.229
_diffrn_ambient_pressure         0
_[local]_cod_chemical_formula_sum_orig 'Mg7 Si2 O14 H6'
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 0.00988
Mg2 0.22520 0.24380 0.11270 0.00988
Mg3 0.33333 0.66667 0.10290 0.00988
Si1 0.66667 0.33333 0.17410 0.00849
Si2 0.00000 0.00000 0.40180 0.00849
O1 0.20010 0.02740 -0.02400 0.00937
O2 0.47660 0.09880 0.48440 0.00937
O3 0.45380 0.29470 0.23200 0.00937
O4 0.17040 0.43670 0.23980 0.00937
O5 0.66667 0.33333 0.00000 0.00937
O6 0.00000 0.00000 0.23230 0.00937
HD1 0.45500 0.16100 0.40500 0.03293
HD2 0.03800 0.36100 0.24000 0.03293