#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005447.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_9005447
loop_
_publ_author_name
'Merlino, S.'
'Bonaccorsi, E.'
'Armbruster, T.'
_publ_section_title
;
 The real structure of clinotobermorite and tobermorite 9 A:
 OD character, polytypes, and structural relationships
 Sample: MDO2
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              411
_journal_page_last               429
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'Ca2.5 H O9 Si3'
_chemical_name_mineral           Tobermorite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                101.08
_cell_angle_beta                 92.83
_cell_angle_gamma                89.98
_cell_length_a                   11.156
_cell_length_b                   7.303
_cell_length_c                   9.566
_cell_volume                     763.870
_exptl_crystal_density_diffrn    2.865
_[local]_cod_chemical_formula_sum_orig 'Ca2.5 Si3 O9 H'
_cod_database_code               9005447
_amcsd_database_code             AMCSD#0006775
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,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
Ca1 0.37130 0.09810 -0.10400 1.00000 0.01700
Ca2 0.49900 0.46000 0.50200 0.50000 0.03500
Ca3 0.36470 0.59660 -0.11750 1.00000 0.01700
Si1 0.38590 0.21580 0.22340 1.00000 0.01300
Si2 0.31810 -0.01930 0.43430 1.00000 0.02500
Si3 0.38830 0.64160 0.21730 1.00000 0.01500
O1 0.39000 0.15000 0.37700 1.00000 0.03000
O11 0.39000 -0.20900 0.37100 1.00000 0.02400
O2 0.49900 0.66300 0.12100 1.00000 0.02400
O21 0.50200 0.15200 0.13600 1.00000 0.01800
O3 0.26800 0.64900 0.11800 1.00000 0.01300
O31 0.26700 0.16300 0.13300 1.00000 0.01800
O4 0.40300 0.44100 0.27700 1.00000 0.02200
O6 0.17900 -0.04000 0.38400 1.00000 0.04100
O-H6 0.15200 0.48800 0.39000 1.00000 0.05000