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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$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/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9007474
_chemical_name 'Bultfonteinite'
loop_
_publ_author_name
'McIver E J'
_journal_name_full "Acta Crystallographica"
_journal_volume 16
_journal_year 1963
_journal_page_first 551
_journal_page_last 558
_publ_section_title
;
 The structure of bultfonteinite, Ca4Si2O10F2H6
 Locality: Bultfontein mine, Kimberley, South Africa
;
_chemical_formula_sum 'Ca2 Si F (O5 H3)'
_cell_length_a 10.992
_cell_length_b 8.185
_cell_length_c 5.671
_cell_angle_alpha 93.95
_cell_angle_beta 91.32
_cell_angle_gamma 89.85
_cell_volume 508.870
_symmetry_space_group_name_H-M 'P -1'
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_Uiso_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