#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004731.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_9004731
loop_
_publ_author_name
'Tait, K. T.'
'Sokolova, E. V.'
'Hawthorne, F. C.'
'Khomyakov, A. P.'
_publ_section_title
;
 The crystal chemistry of nepheline
 Note: sample 3
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              61
_journal_page_last               70
_journal_paper_doi               10.2113/gscanmin.41.1.61
_journal_volume                  41
_journal_year                    2003
_chemical_compound_source        'Monte Somma, Italy'
_chemical_formula_sum            'Al3.93 Ca0.06 Fe0.03 K0.88 Na2.94 O16 Si4.04'
_chemical_name_mineral           Nepheline
_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                   9.9979
_cell_length_b                   9.9979
_cell_length_c                   8.3852
_cell_volume                     725.875
_database_code_amcsd             0005824
_exptl_crystal_density_diffrn    2.661
_cod_original_formula_sum        'K.88 (Na2.94 Ca.06) Al3.93 Si4.04 Fe.03 O16'
_cod_database_code               9004731
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
KA 0.00000 0.00000 0.01170 0.88000 0.02170 K 0
NaB 0.99817 0.55432 0.51790 0.98000 0.02255 Na 0
CaB 0.99817 0.55432 0.51790 0.02000 0.02255 Ca 0
AlT1 0.66667 0.33333 0.21180 0.99000 0.01030 Al 0
SiT1 0.66667 0.33333 0.21180 0.01000 0.01030 Si 0
SiT2 0.33333 0.66667 0.32226 1.00000 0.01048 Si 0
SiT3 0.75948 0.66603 0.33221 1.00000 0.00994 Si 0
AlT4 0.09289 0.76022 0.20557 0.98000 0.00960 Al 0
SiT4 0.09289 0.76022 0.20557 0.01000 0.00960 Si 0
FeT4 0.09289 0.76022 0.20557 0.01000 0.00960 Fe 0
O(1) 0.36980 0.70210 0.50990 0.33333 0.02730 O 0
O(2) 0.71021 0.68420 0.51110 1.00000 0.02174 O 0
O(3) 0.17348 0.64926 0.26160 1.00000 0.02900 O 0
O(4) 0.65115 0.48976 0.27570 1.00000 0.02510 O 0
O(5) 0.94001 0.71420 0.33410 1.00000 0.01460 O 0
O(6) 0.73421 0.77705 0.21090 1.00000 0.01670 O 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:16:14+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 0005824
