#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/25/9002502.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9002502
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            'H36 Na12 O94 Si32 Th3'
_chemical_name_mineral           Thornasite
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   29.124
_cell_length_b                   29.124
_cell_length_c                   17.2602
_cell_volume                     12678.810
_database_code_amcsd             0002591
_exptl_crystal_density_diffrn    2.680
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Th3 Si32 Na12 O94 H36'
_cod_database_code               9002502
loop_
_space_group_symop_operation_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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Th 0.15425 0.82091 0.08333 Th 0
Si1 0.16840 0.90080 -0.08610 Si 0
Si2 0.06410 0.80730 -0.06890 Si 0
Si3 0.15950 0.94990 0.05980 Si 0
Si4 0.09910 0.72890 -0.09290 Si 0
Si5 0.06450 0.96630 0.05120 Si 0
Si6 0.00000 0.00000 0.34150 Si 0
Na1 0.14860 0.89540 0.24130 Na 0
Na2 0.02870 0.82370 0.11840 Na 0
O1 0.19250 0.87130 -0.03900 O 0
O2 0.16290 0.90540 0.10740 O 0
O3 0.13620 0.75480 -0.01950 O 0
O4 0.07690 0.81090 0.02040 O 0
O5 0.00820 0.80330 -0.08850 O 0
O6 0.05870 0.66667 -0.08333 O 0
O7 0.06280 0.75630 -0.10990 O 0
O8 0.10860 0.85920 -0.11500 O 0
O9 0.16580 0.94650 -0.03460 O 0
O10 0.19980 0.93130 -0.16280 O 0
O11 0.10330 0.94660 0.07620 O 0
O12 0.09600 0.01590 -0.00670 O 0
O13 0.00000 0.00000 0.25000 O 0
O14 0.04320 0.98220 0.12540 O 0
Wat15 0.23230 0.00000 0.25000 O 2
Wat16 0.09980 0.94220 0.26680 O 2
Wat17 0.00000 0.89100 0.25000 O 2
Wat18 0.30720 0.04210 0.34080 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:48:04+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002591
