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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007491.cif $
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#
# 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_9007491
loop_
_publ_author_name
'Cocco, G.'
'Castiglione, P. C.'
'Vagliasindi, G.'
_publ_section_title
;
 The crystal structure of thomsenolite
 Locality: Ivigtut, Greenland
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              162
_journal_page_last               166
_journal_volume                  23
_journal_year                    1967
_chemical_formula_sum            'Al Ca F6 H2 Na O'
_chemical_name_mineral           Thomsenolite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.43
_cell_angle_gamma                90
_cell_length_a                   5.583
_cell_length_b                   5.508
_cell_length_c                   16.127
_cell_volume                     492.804
_exptl_crystal_density_diffrn    2.968
_[local]_cod_chemical_formula_sum_orig 'Na Ca Al F6 O H2'
_cod_database_code               9007491
_amcsd_database_code             AMCSD#0009243
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na 0.25420 0.14550 0.24870 0.03572
Ca 0.18920 0.67450 0.09920 0.02343
Al 0.71740 0.17950 0.13900 0.02280
F1 0.55110 0.46340 0.12710 0.03230
F2 0.98870 0.36490 0.15620 0.03293
F3 0.44060 0.01260 0.12810 0.03331
F4 0.90370 0.91730 0.15750 0.03280
F5 0.31280 0.69830 0.25050 0.03027
F6 0.73620 0.16720 0.03010 0.03154
Wat 0.80190 0.65850 0.00650 0.02736