#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004162.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_9004162
loop_
_publ_author_name
'Grundy, H. D.'
'Hassan, I.'
_publ_section_title
;
 The crystal structure of a carbonate-rich cancrinite
 Note: Si-y coordinate changed to match reported bond lengths
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              239
_journal_page_last               251
_journal_volume                  20
_journal_year                    1982
_chemical_formula_sum            'C0.76 H0.99 Al3 Ca0.75 Na3.01 O15.27 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                   12.590
_cell_length_b                   12.590
_cell_length_c                   5.117
_cell_volume                     702.421
_database_code_amcsd             0005185
_exptl_crystal_density_diffrn    2.453
_cod_original_formula_sum        'Na3.01 Ca.75 Si3 Al3 O15.27 C.76 H.99'
_cod_database_code               9004162
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_type_symbol
_atom_site_attached_hydrogens
Na1 0.66667 0.33333 0.13390 1.00000 Na 0
Na2 0.12320 0.24900 0.29590 0.67000 Na 0
Ca2 0.12320 0.24900 0.29590 0.25000 Ca 0
Si 0.32770 0.41030 0.75000 1.00000 Si 0
Al 0.07520 0.41250 0.75100 1.00000 Al 0
O1 0.20270 0.40430 0.65740 1.00000 O 0
O2 0.11310 0.56350 0.72810 1.00000 O 0
O3 0.02950 0.34870 0.06100 1.00000 O 0
O4 0.31310 0.35660 0.04390 1.00000 O 0
O51 0.05720 0.11630 0.67290 0.38000 O 0
O52 0.05870 0.11940 0.91340 0.38000 O 0
O-H6 0.62460 0.32430 0.68750 0.33000 O 1
C1 0.00000 0.00000 0.67290 0.38000 C 0
C2 0.00000 0.00000 0.91340 0.38000 C 0
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
;
2023-05-10T18:48:43+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:31+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH6' -> 'O-H6'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005185
