#------------------------------------------------------------------------------
#$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/97/9009724.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_9009724
loop_
_publ_author_name
'Kudoh, Y.'
'Takeuchi, Y.'
_publ_section_title
;
 Polytypism in xonotlite: (I) Structure of an A-1 polytype
 Locality: Heguri, Chiba Prefecture, Japan
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              349
_journal_page_last               373
_journal_volume                  9
_journal_year                    1979
_chemical_formula_sum            'Ca6 H2 O19 Si6'
_chemical_name_mineral           Xonotlite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)'
_symmetry_space_group_name_H-M   'A -1'
_cell_angle_alpha                89.99
_cell_angle_beta                 90.36
_cell_angle_gamma                102.18
_cell_length_a                   8.712
_cell_length_b                   7.363
_cell_length_c                   14.023
_cell_volume                     879.259
_exptl_crystal_density_diffrn    2.701
_[local]_cod_chemical_formula_sum_orig 'Ca6 Si6 O19 H2'
_cod_database_code               9009724
_amcsd_database_code             AMCSD#0012662
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
-x,-y,-z
-x,1/2-y,1/2-z
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
Ca1 0.00478 0.00656 0.01096 0.00062 -0.00181 -0.00051
Ca2 0.01029 0.00787 0.01395 0.00342 0.00181 0.00256
Ca3 0.00735 0.00577 0.00996 0.00217 0.00000 0.00051
Si1 0.00808 0.00394 0.00797 0.00124 0.00000 0.00205
Si2 0.00698 0.00446 0.00797 0.00155 0.00000 0.00000
Si3 0.00478 0.00551 0.00797 0.00093 0.00060 -0.00051
O1 0.01176 0.02362 0.02690 0.00248 0.00363 -0.00153
O2 0.02241 0.01102 0.01395 0.00621 -0.00181 -0.00051
O3 0.01176 0.01076 0.01395 0.00279 0.00423 0.00000
O4 0.01176 0.01023 0.01395 0.00062 0.00000 0.00205
O5 0.01506 0.01260 0.01195 0.00652 0.00000 0.00205
O6 0.01653 0.01233 0.01096 0.00093 0.00121 -0.00205
O7 0.00551 0.01050 0.01893 0.00217 -0.00786 -0.00102
O8 0.01139 0.01470 0.00897 0.00062 0.00423 0.00205
O9 0.01029 0.00630 0.00199 0.00062 -0.00242 0.00051
OH10 0.00918 0.01811 0.02291 0.00310 -0.00121 -0.00153
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1 0.50460 0.00160 0.25230 0.00747
Ca2 0.13350 0.16450 0.16840 0.01064
Ca3 0.13850 0.65370 0.17070 0.00747
Si1 0.21180 0.21700 0.88410 0.00659
Si2 0.21180 0.63890 0.88430 0.00659
Si3 0.31820 0.95470 0.02810 0.00621
O1 0.50000 0.00000 0.00000 0.02090
O2 0.21900 0.43030 0.92110 0.01532
O3 0.35120 0.71790 0.80960 0.01229
O4 0.34340 0.20590 0.80870 0.01216
O5 0.22970 0.11160 0.98600 0.01267
O6 0.22940 0.75380 0.98580 0.01355
O7 0.04240 0.63820 0.83260 0.01165
O8 0.04630 0.13390 0.83700 0.01191
O9 0.29880 0.95060 0.13900 0.00621
O-H10 0.29770 0.44810 0.13470 0.01672