#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002502.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_9002502
_chemical_name 'Thornasite'
loop_
_publ_author_name
'Li Y'
'Krivovichev S V'
'Burns P C'
_journal_name_full "American Mineralogist"
_journal_volume 85
_journal_year 2000
_journal_page_first 1521
_journal_page_last 1525
_publ_section_title
;
 The crystal structure of thornasite: A novel interrupted silicate framework
;
_chemical_formula_sum 'Th3 Si32 Na12 O94 H36'
_cell_length_a 29.124
_cell_length_b 29.124
_cell_length_c 17.2602
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 12678.810
_symmetry_space_group_name_H-M 'R -3 c'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,1/2+z'
  '2/3+x,1/3+x-y,5/6+z'
  '1/3+x,2/3+x-y,1/6+z'
  'y,x,1/2-z'
  '2/3+y,1/3+x,5/6-z'
  '1/3+y,2/3+x,1/6-z'
  '-x+y,y,1/2+z'
  '2/3-x+y,1/3+y,5/6+z'
  '1/3-x+y,2/3+y,1/6+z'
  '-x,-x+y,1/2-z'
  '2/3-x,1/3-x+y,5/6-z'
  '1/3-x,2/3-x+y,1/6-z'
  '-y,-x,1/2+z'
  '2/3-y,1/3-x,5/6+z'
  '1/3-y,2/3-x,1/6+z'
  'x-y,-y,1/2-z'
  '2/3+x-y,1/3-y,5/6-z'
  '1/3+x-y,2/3-y,1/6-z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Th   0.15425   0.82091   0.08333
Si1   0.16840   0.90080  -0.08610
Si2   0.06410   0.80730  -0.06890
Si3   0.15950   0.94990   0.05980
Si4   0.09910   0.72890  -0.09290
Si5   0.06450   0.96630   0.05120
Si6   0.00000   0.00000   0.34150
Na1   0.14860   0.89540   0.24130
Na2   0.02870   0.82370   0.11840
O1   0.19250   0.87130  -0.03900
O2   0.16290   0.90540   0.10740
O3   0.13620   0.75480  -0.01950
O4   0.07690   0.81090   0.02040
O5   0.00820   0.80330  -0.08850
O6   0.05870   0.66667  -0.08333
O7   0.06280   0.75630  -0.10990
O8   0.10860   0.85920  -0.11500
O9   0.16580   0.94650  -0.03460
O10   0.19980   0.93130  -0.16280
O11   0.10330   0.94660   0.07620
O12   0.09600   0.01590  -0.00670
O13   0.00000   0.00000   0.25000
O14   0.04320   0.98220   0.12540
Wat15   0.23230   0.00000   0.25000
Wat16   0.09980   0.94220   0.26680
Wat17   0.00000   0.89100   0.25000
Wat18   0.30720   0.04210   0.34080