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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/22/9002246.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_9002246
loop_
_publ_author_name
'Merlino, S.'
'Bonaccorsi, E.'
'Armbruster, T.'
_publ_section_title
;
 Tobermorites: Their real structure and order-disorder (OD) character
 Sample: 11 Angstrom
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1613
_journal_page_last               1621
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum            'Ca2 H6 O11 Si3'
_chemical_name_mineral           Tobermorite
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'B -2'
_symmetry_space_group_name_H-M   'B 1 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                123.25
_cell_length_a                   6.735
_cell_length_b                   7.385
_cell_length_c                   22.487
_cell_volume                     935.351
_exptl_crystal_density_diffrn    2.460
_[local]_cod_chemical_formula_sum_orig 'Si3 O11 Ca2 H6'
_cod_database_code               9002246
_amcsd_database_code             AMCSD#0002329
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2+z
x,y,-z
1/2+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
Si1 0.75810 0.38620 0.15738 0.00540
Si2 0.90870 0.75310 0.07116 0.00860
Si3 0.75920 0.96970 0.15773 0.00560
O1 0.77100 0.50590 0.09420 0.01400
O2 0.75900 0.17800 0.13270 0.01270
O3 0.98500 0.53690 0.19820 0.00900
O4 0.51900 0.30630 0.19420 0.01200
O5 0.89400 0.74600 0.00000 0.01700
O-H6 0.18800 0.89300 0.09400 0.01800
Wat6 0.27000 0.43400 0.09390 0.04500
O7 0.77000 0.86000 0.09510 0.01500
O8 0.52300 0.81100 0.19510 0.01100
O9 0.98700 0.04590 0.19850 0.01000
Ca1 0.26510 0.43280 0.20557 0.00850
Ca3 0.74990 0.92280 0.29348 0.00740
Wat1 0.42700 0.21900 0.00000 0.14000
Wat2 0.87900 0.23700 0.00000 0.06100
Wat3 0.42200 0.80000 0.00000 0.13000