#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005638.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_9005638
loop_
_publ_author_name
'Ballirano, P.'
'Maras, A.'
_publ_section_title
;
 The crystal structure of a "disordered" cancrinite
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              135
_journal_page_last               141
_journal_paper_doi               10.1127/0935-1221/2004/0016-0135
_journal_volume                  16
_journal_year                    2004
_chemical_compound_source        'Cava Satom, Cameroon'
_chemical_formula_sum
'C0.713 H3.54 Al3 Ca0.435 Na3.565 O15.279 S0.035 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                   12.6216
_cell_length_b                   12.6216
_cell_length_c                   5.1293
_cell_volume                     707.648
_database_code_amcsd             0007028
_exptl_crystal_density_diffrn    2.451
_cod_original_formula_sum
'Na3.565 Ca.435 Si3 Al3 O15.279 C.713 S.035 H3.54'
_cod_database_code               9005638
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
Na 0.66667 0.33333 0.36640 1.00000 0.03090 Na 0
Na1 0.87620 0.75550 0.68850 0.41000 0.02070 Na 0
Ca1 0.87620 0.75550 0.68850 0.09000 0.02070 Ca 0
Na2 0.87190 0.74690 0.73300 0.44500 0.02940 Na 0
Ca2 0.87190 0.74690 0.73300 0.05500 0.02940 Ca 0
Si 0.91733 0.58917 0.25081 1.00000 0.00850 Si 0
Al 0.66291 0.58775 0.25000 1.00000 0.00865 Al 0
O1 0.79802 0.59493 0.34320 1.00000 0.01510 O 0
O2 0.88515 0.44900 0.27570 1.00000 0.01960 O 0
O3 0.95548 0.64105 0.95570 1.00000 0.01580 O 0
O4 0.67937 0.64914 0.93940 1.00000 0.01570 O 0
CA 0.00000 0.00000 0.83000 0.40300 0.05200 C 0
OA 0.00000 0.00000 0.83000 0.02000 0.05200 O 0
SA 0.00000 0.00000 0.83000 0.01500 0.05200 S 0
OCA 0.88120 0.94220 0.82500 0.41800 0.05400 O 0
CB 0.00000 0.00000 0.59100 0.31000 0.04600 C 0
SB 0.00000 0.00000 0.59100 0.02000 0.04600 S 0
OB 0.00000 0.00000 0.59100 0.01500 0.04600 O 0
OCB 0.88020 0.94030 0.59800 0.33000 0.04900 O 0
Wat 0.68720 0.38690 0.81400 0.33333 0.05800 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:39:34+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 0007028
