#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/42/9004241.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_9004241
loop_
_publ_author_name
'Hassan, I.'
'Grundy, H. D.'
_publ_section_title
;
 The crystal structure of basic cancrinite, ideally
 Na8[Al6Si6O24](OH)2.3H2O
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              377
_journal_page_last               383
_journal_volume                  29
_journal_year                    1991
_chemical_formula_sum            'Al3 Na4 O14.35 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_length_a                   12.664
_cell_length_b                   12.664
_cell_length_c                   5.159
_cell_formula_units_Z            2
_cell_volume                     716.536
_database_code_amcsd             0005267
_exptl_crystal_density_diffrn    2.256
_cod_original_formula_sum        'O14.35 Si3 Al3 Na4'
_cod_database_code               9004241
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
O1 0.20220 0.40340 0.66530 1.00000 ?
O2 0.11840 0.56470 0.72690 1.00000 ?
O3 0.02870 0.35310 0.05790 1.00000 ?
O4 0.31900 0.36110 0.04210 1.00000 ?
Si 0.32980 0.41250 0.75000 1.00000 ?
Al 0.07640 0.41330 0.75150 1.00000 ?
O51 0.05140 0.10870 0.67140 0.17000 0.02140
O52 0.05410 0.10960 0.93770 0.17000 0.02360
O5 0.00000 0.00000 0.69130 0.34000 0.03610
O6 0.61520 0.30970 0.68350 0.33000 ?
Na1 0.66667 0.33333 0.12500 1.00000 ?
Na2 0.13200 0.26690 0.28670 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005267
