#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$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
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 c'
loop_
_publ_author_name
'Li Y'
'Krivovichev S V'
'Burns P C'
_publ_section_title
;
 The crystal structure of thornasite: A novel interrupted silicate framework
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1521
_journal_page_last               1525
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'Th3 Si32 Na12 O94 H36'
_chemical_name_mineral           Thornasite
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   29.124
_cell_length_b                   29.124
_cell_length_c                   17.2602
_cell_volume                     12678.810
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
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Th 0.01700 0.01700 0.01400 0.00900 -0.00100 0.00100
Si1 0.01600 0.02000 0.01200 0.00700 0.00100 0.00500
Si2 0.01400 0.01900 0.01700 0.00800 -0.00200 -0.00100
Si3 0.01600 0.01300 0.01700 0.00700 0.00000 0.00200
Si4 0.01700 0.01200 0.01300 0.00600 -0.00100 0.00100
Si5 0.03600 0.03900 0.06000 0.02200 0.00000 -0.00300
Si6 0.03900 0.03900 0.07900 0.02000 0.00000 0.00000
Na1 0.11400 0.07600 0.03000 0.06500 0.00800 0.00300
Na2 0.06000 0.14100 0.05300 0.05900 -0.00400 0.00900
O1 0.02700 0.02800 0.01900 0.01700 0.00700 0.01000
O2 0.04500 0.01600 0.01700 0.01700 -0.00400 0.00000
O3 0.03100 0.02500 0.02300 0.01600 -0.01600 -0.00800
O4 0.01900 0.03800 0.01500 0.01600 -0.00200 -0.00400
O5 0.01800 0.05400 0.01700 0.01900 0.00100 -0.00100
O6 0.02200 0.01100 0.04100 0.00600 0.00600 0.01100
O7 0.02900 0.02100 0.02200 0.01700 -0.00700 -0.00500
O8 0.01700 0.01900 0.02400 0.00300 -0.00400 0.00500
O9 0.03000 0.01700 0.01500 0.01000 -0.00100 0.00100
O10 0.02900 0.04000 0.01800 0.01800 0.01300 0.01700
O11 0.02800 0.06500 0.04600 0.03400 0.00200 0.01000
O12 0.06600 0.04900 0.08900 0.02200 0.00800 0.02300
O14 0.05300 0.08300 0.08400 0.04300 0.01100 -0.00900
Wat15 0.21000 0.21000 0.04000 0.10700 0.01200 0.02300
Wat16 0.21000 0.17000 0.13000 0.09000 -0.02500 0.02900
Wat17 0.37000 0.37000 0.38000 0.18700 -0.00300 -0.00200
Wat18 0.15500 0.08000 0.12100 0.05100 0.05800 -0.00900