#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007428.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_9007428
_chemical_name 'Afwillite'
loop_
_publ_author_name
'Megaw H D'
_journal_name_full "Acta Crystallographica"
_journal_volume 5
_journal_year 1952
_journal_page_first 477
_journal_page_last 491
_publ_section_title
;
 The structure of afwillite, Ca3(SiO3OH)2*2H2O
 Locality: Scawt Hill, Northern Ireland
;
_chemical_formula_sum 'Ca3 Si2 O10 H6'
_cell_length_a 16.27
_cell_length_b 5.632
_cell_length_c 13.23
_cell_angle_alpha 90
_cell_angle_beta 134.80
_cell_angle_gamma 90
_cell_volume 860.213
_symmetry_space_group_name_H-M 'C 1 c 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Ca1   0.19680   0.03480   0.29200   0.01773
Ca2   0.80120   0.04850   0.20930   0.01773
Ca3   0.50370   0.03620   0.02880   0.01773
Si1   0.11750   0.04420   0.00070   0.01773
Si2   0.86920   0.97530   0.99820   0.01773
O1   0.99180   0.91520   0.34100   0.01773
O-H2   0.99920   0.90450   0.15380   0.01773
O3   0.78370   0.96950   0.02070   0.01773
O-H4   0.21580   0.05450   0.98880   0.01773
O5   0.33120   0.73520   0.39050   0.01773
O6   0.36300   0.28200   0.43330   0.01773
O7   0.14730   0.26670   0.09830   0.01773
O8   0.13180   0.81250   0.07780   0.01773
Wat9   0.56300   0.97950   0.25830   0.01773
Wat10   0.41200   0.96930   0.26470   0.01773