#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007424.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_9007424
loop_
_publ_author_name
'Auzende, A. L.'
'Pellenq, R. J. M.'
'Devouard, B.'
'Baronnet, A.'
'Grauby, O.'
_publ_section_title
;
 Atomistic calculations of structural and elastic properties
 of serpentine minerals: the case of lizardite
 Note: 1T polytype
 Note: Hypothetical structure derived
 using semi-empirical potentials
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              266
_journal_page_last               275
_journal_volume                  33
_journal_year                    2006
_chemical_formula_sum            'H4 Mg3 O9 Si2'
_chemical_name_mineral           Lizardite
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.434
_cell_length_b                   5.434
_cell_length_c                   7.153
_cell_volume                     182.919
_exptl_crystal_density_diffrn    2.516
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_8573'
_[local]_cod_chemical_formula_sum_orig 'Mg3 Si2 O9 H4'
_cod_database_code               9007424
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg5 0.32662 0.99995 0.44205 1.00000
Mg6 0.99074 0.33583 0.44205 1.00000
Mg7 0.65485 0.66406 0.44205 1.00000
Si17 0.32407 0.66661 0.06394 1.00000
Si18 0.65740 0.33328 0.06394 1.00000
O8 0.32407 0.66661 0.28745 0.50000
O9 0.65740 0.33328 0.28745 0.50000
O10 0.48989 0.99994 0.98733 0.50000
O11 0.99073 0.49910 0.98733 0.50000
O12 0.49158 0.50079 0.98733 0.50000
O19 0.32407 0.66661 0.27059 0.50000
O20 0.65740 0.33328 0.27059 0.50000
O21 0.49025 0.99995 0.00082 0.50000
O22 0.99073 0.49946 0.00082 0.50000
O23 0.49121 0.50042 0.00082 0.50000
O-h13 0.65868 0.99994 0.60138 0.50000
O-h14 0.99073 0.66789 0.60139 0.50000
O-h15 0.32279 0.33200 0.60139 0.50000
O-h16 0.99073 0.99994 0.26144 0.50000
O-h24 0.65848 0.99995 0.59206 0.50000
O-h25 0.99074 0.66769 0.59207 0.50000
O-h26 0.32298 0.33219 0.59207 0.50000
O-h27 0.99073 0.99994 0.26887 0.50000
H1 0.65832 0.99994 0.72593 1.00000
H2 0.99073 0.66753 0.72594 1.00000
H3 0.32315 0.33236 0.72594 1.00000
H4 0.99073 0.99994 0.13528 1.00000