#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007611.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_9007611
_chemical_name 'Afwillite'
loop_
_publ_author_name
'Malik K M A'
'Jeffery J W'
_journal_name_full "Acta Crystallographica, Section B"
_journal_volume 32
_journal_year 1976
_journal_page_first 475
_journal_page_last 480
_publ_section_title
;
 A re-investigation of the structure of afwillite
;
_chemical_formula_sum 'Ca3 Si2 O10 H6'
_cell_length_a 16.278
_cell_length_b 5.6321
_cell_length_c 13.236
_cell_angle_alpha 90
_cell_angle_beta 134.898
_cell_angle_gamma 90
_cell_volume 859.577
_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
Cal   0.19680   0.03703   0.29200 ?
Ca2   0.80171   0.04990   0.21213 ?
Ca3   0.50392   0.02829   0.03131 ?
Si1   0.11768   0.05129   0.00184 ?
Si2   0.86923   0.98073   0.00188 ?
O1   0.99020   0.90943   0.34297 ?
O2   0.00197   0.90887   0.15827 ?
O3   0.78272   0.97821   0.02343 ?
O4   0.21228   0.05467   0.98665 ?
O5   0.33680   0.73414   0.39691 ?
O6   0.36651   0.26997   0.44054 ?
O7   0.15230   0.27093   0.10640 ?
O8   0.13667   0.80824   0.08125 ?
O9   0.59284   0.89321   0.26963 ?
O10   0.41837   0.96957   0.26654 ?
H21   0.49600   0.41500   0.24300   0.10000
H43   0.22800   0.24000   0.00000   0.10000
H93   0.15000   0.45000   0.37500   0.14000
H910   0.03000   0.36000   0.27000   0.14000
H101   0.43000   0.10500   0.31200   0.19000
H104   0.34600   0.97500   0.16400   0.19000