#------------------------------------------------------------------------------
#$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $
#$Revision: 903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9012921.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_9012921
loop_
_publ_author_name
'Bonaccorsi, E.'
'Merlino, S.'
'Taylor, H. F. W.'
_publ_section_title
;
 The crystal structure of jennite, Ca9Si6O18(OH)6*8H2O
 Locality: Fuka, Japan
;
_journal_name_full               'Cement and Concrete Research'
_journal_page_first              1481
_journal_page_last               1488
_journal_volume                  34
_journal_year                    2004
_chemical_formula_sum            'Ca9 H22 O32 Si6'
_chemical_name_mineral           Jennite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.30
_cell_angle_beta                 96.98
_cell_angle_gamma                109.65
_cell_length_a                   10.576
_cell_length_b                   7.265
_cell_length_c                   10.931
_cell_volume                     759.496
_[local]_cod_data_source_file    13032.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Ca9 Si6 O32 H22'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1 0.06010 0.36320 0.36480 0.05900
Ca2 0.42260 0.79840 0.36170 0.05600
Ca3 0.06580 0.86640 0.37690 0.06100
Ca4 0.42890 0.29540 0.35310 0.06100
Ca5 0.00000 0.50000 0.00000 0.07200
Si1 0.80140 0.94200 0.19390 0.06000
Si2 0.72480 0.24100 0.37480 0.06300
Si3 0.72220 0.67300 0.37840 0.05800
O1 0.97000 0.02400 0.24600 0.05100
O-H2 0.27300 0.96200 0.30800 0.06900
O3 0.58800 0.12900 0.42300 0.04700
O4 0.87200 0.31800 0.48700 0.05700
O5 0.74200 0.12100 0.24600 0.06800
O6 0.72000 0.74700 0.24900 0.06000
O7 0.70100 0.43300 0.33100 0.07100
O8 0.75600 0.85900 0.04090 0.04700
O9 0.58100 0.65800 0.42900 0.05500
O10 0.86600 0.79400 0.48000 0.05800
O-H11 0.27300 0.45800 0.30300 0.06600
O-H12 0.98500 0.54200 0.23000 0.06500
Wat13 0.44300 0.19300 0.12900 0.08600
Wat14 0.54200 0.19100 0.86300 0.08000
Wat1 0.91400 0.14300 0.94100 0.07900
Wat2 0.78100 0.51900 0.96400 0.08300