#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007474.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_9007474
loop_
_publ_author_name
'McIver, E. J.'
_publ_section_title
;
 The structure of bultfonteinite, Ca4Si2O10F2H6
 Locality: Bultfontein mine, Kimberley, South Africa
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              551
_journal_page_last               558
_journal_volume                  16
_journal_year                    1963
_chemical_formula_sum            'Ca2 F H3 O5 Si'
_chemical_name_mineral           Bultfonteinite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.95
_cell_angle_beta                 91.32
_cell_angle_gamma                89.85
_cell_length_a                   10.992
_cell_length_b                   8.185
_cell_length_c                   5.671
_cell_volume                     508.870
_exptl_crystal_density_diffrn    2.744
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_8814'
_[local]_cod_chemical_formula_sum_orig 'Ca2 Si F (O5 H3)'
_cod_database_code               9007474
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 0.13310 0.79380 0.78340 0.00836
Ca2 0.36950 0.79420 0.28730 0.00887
Ca3 0.12040 0.47590 0.24950 0.00963
Ca4 0.38290 0.47910 0.74480 0.01013
Si1 0.42660 0.24040 0.21460 0.00633
Si2 0.07010 0.23970 0.73250 0.00633
F1 0.25120 0.61860 0.02500 0.00545
F2 0.24780 0.62530 0.50610 0.00342
O-H3 0.04220 0.03820 0.70030 0.00507
O-H4 0.45800 0.03690 0.19630 0.00633
O5 0.27970 0.26780 0.18410 0.00671
O6 0.21920 0.27080 0.75930 0.00722
O7 0.01620 0.32800 0.49550 0.00469
O8 0.00180 0.31520 0.95970 0.00507
Wat9 0.19350 0.95640 0.16420 0.00887
Wat10 0.30940 0.95790 0.64880 0.01140
O11 0.49350 0.68300 0.98700 0.00671
O12 0.47950 0.31900 0.45750 0.00722