#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/10/9011069.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_9011069
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_paper_doi               10.1107/S0365110X67002282
_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_formula_units_Z            4
_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
_cod_duplicate_entry             9007491
_cod_original_formula_sum        'Na Ca Al F6 O H2'
_cod_database_code               9011069
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na 0.25420 0.14550 0.24870 0.03572 Na 0
Ca 0.18920 0.67450 0.09920 0.02343 Ca 0
Al 0.71740 0.17950 0.13900 0.02280 Al 0
F1 0.55110 0.46340 0.12710 0.03230 F 0
F2 0.98870 0.36490 0.15620 0.03293 F 0
F3 0.44060 0.01260 0.12810 0.03331 F 0
F4 0.90370 0.91730 0.15750 0.03280 F 0
F5 0.31280 0.69830 0.25050 0.03027 F 0
F6 0.73620 0.16720 0.03010 0.03154 F 0
Wat 0.80190 0.65850 0.00650 0.02736 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
;
2023-05-10T18:52:54+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
