#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/25/9002535.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_9002535
loop_
_publ_author_name
'Fechtelkord, M.'
'Stief, F.'
'Buhl, J.-C.'
_publ_section_title
;Sodium cation dynamics in nitrate cancrinite: A low and high temperature Na
 and H MAS NMR study and high temperature Rietveld structure refinement
 Sample: T = 673 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              165
_journal_page_last               175
_journal_volume                  86
_journal_year                    2001
_chemical_formula_sum            'Al3 H0.08 N0.82 Na3.87 O14.54 Si3'
_chemical_name_mineral           Cancrinite
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   12.7261
_cell_length_b                   12.7261
_cell_length_c                   5.2214
_cell_volume                     732.332
_database_code_amcsd             0002624
_diffrn_ambient_temperature      673
_exptl_crystal_density_diffrn    2.260
_cod_original_formula_sum        'Na3.87 Si3 Al3 O14.54 N.82 H.08'
_cod_database_code               9002535
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,x,1/2+z
-y,x-y,z
-x,-y,1/2+z
-x+y,-x,z
y,-x+y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na1 0.33333 0.66667 0.65400 0.93000 0.05200 Na 0
Na2 0.13700 0.27410 0.28700 0.98000 0.06600 Na 0
Si1 0.08000 0.41300 0.75000 1.00000 0.02800 Si 0
Al1 0.33200 0.41100 0.75600 1.00000 0.02800 Al 0
O1 0.20000 0.40600 0.68400 1.00000 0.03000 O 0
O2 0.11500 0.55700 0.73700 1.00000 0.03000 O 0
O3 0.02300 0.34900 0.03500 1.00000 0.03000 O 0
O4 0.32300 0.35900 0.06000 1.00000 0.03000 O 0
N1 0.00000 0.00000 0.56000 0.41000 0.03000 N 0
N2 0.00000 0.00000 0.78000 0.41000 0.03000 N 0
ON1 0.98000 0.08300 0.48000 0.41000 0.07000 O 0
ON2 0.89000 0.94000 0.71000 0.41000 0.07000 O 0
O-H1 0.33333 0.66667 0.68000 0.08000 0.01000 O 1
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
;
2023-05-10T18:48:06+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 0002624
