#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000146.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_9000146
loop_
_publ_author_name
'Shirozu, H.'
'Bailey, S. W.'
_publ_section_title
;
 Crystal structure of a two-layer Mg-vermiculite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1124
_journal_page_last               1143
_journal_volume                  51
_journal_year                    1966
_chemical_formula_sum            'Al0.57 H3.1 Mg1.705 O7.86 Si1.43'
_chemical_name_mineral           Vermiculite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.12
_cell_angle_gamma                90
_cell_length_a                   5.349
_cell_length_b                   9.255
_cell_length_c                   28.89
_cell_volume                     1419.171
_exptl_crystal_density_diffrn    2.114
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_149'
_[local]_cod_chemical_formula_sum_orig 'Mg1.705 (Si1.43 Al.57) O7.86 H3.1'
_cod_database_code               9000146
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-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
Mg1 0.00000 0.16380 0.25000 1.00000 0.01216
Mg2 0.00000 0.49970 0.25000 1.00000 0.01039
Mg3 0.00000 0.83320 0.25000 1.00000 0.01089
Mg4 0.00000 0.00000 0.00000 0.41000 0.02913
Si1 0.10420 0.99970 0.15450 0.71500 0.01558
Al1 0.10420 0.99970 0.15450 0.28500 0.01558
Si2 0.10260 0.66470 0.15470 0.71500 0.01051
Al2 0.10260 0.66470 0.15470 0.28500 0.01051
O1 0.14240 0.00390 0.21320 1.00000 0.01051
O2 0.14100 0.66830 0.21130 1.00000 0.01330
O3 0.35790 0.06970 0.13380 1.00000 0.02647
O4 0.35290 0.59640 0.13460 1.00000 0.02546
O5 0.55930 0.33160 0.13390 1.00000 0.02457
O-H 0.14200 0.33800 0.21290 1.00000 0.01532
Wat1 0.33630 0.97360 0.03970 0.62000 ?
Wat2 0.35150 0.32740 0.04120 0.62000 ?
Wat3 0.38320 0.65200 0.04140 0.62000 ?
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Wat1 0.08578 0.10501 0.02498 -0.00597 0.02775 -0.04839
Wat2 0.10961 0.09807 0.02914 -0.04654 0.00848 -0.04973
Wat3 0.09791 0.11977 0.02498 -0.04504 0.05165 -0.04570