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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/67/9016723.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_9016723
loop_
_publ_author_name
'Wunder, B.'
'Jahn, S.'
'Koch-Muller M'
'Speziale, S.'
_publ_section_title
;
 The 3.65 A phase, MgSi(OH)6: structural insights from
 DFT-calculations and T-dependent IR spectroscopy
 Note: theoretical structure, LDA from Pnam
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1043
_journal_page_last               1048
_journal_paper_doi               10.2138/am.2012.4022
_journal_volume                  97
_journal_year                    2012
_chemical_formula_sum            'H6 Mg O6 Si'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 89.87
_cell_angle_gamma                90
_cell_length_a                   4.958
_cell_length_b                   5.056
_cell_length_c                   7.140
_cell_volume                     178.983
_database_code_amcsd             0019159
_exptl_crystal_density_diffrn    2.866
_cod_original_formula_sum        'Mg Si O6 H6'
_cod_database_code               9016723
_amcsd_formula_title             MgSi(OH)6
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg 0.74700 0.49900 0.24900
Si 0.25100 0.99900 0.24900
O1 0.38400 0.98000 0.47900
O2 0.88200 0.52800 0.98000
O3 0.90200 0.80900 0.68900
O4 0.44700 0.65400 0.82300
O5 0.94200 0.84400 0.32000
O6 0.39200 0.68800 0.19400
H1 0.49300 0.14400 0.49500
H2 0.99700 0.36800 0.99200
H3 0.26800 0.53800 0.23700
H4 0.79600 0.96900 0.27700
H5 0.90700 0.82500 0.54700
H6 0.42500 0.65300 0.96300