#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004729.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_9004729
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 1
;
_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
'Khibina-Lovozero complex, Kola peninsula, Russia'
_chemical_formula_sum            'Al3.88 Fe0.04 K0.955 Na3 O16 Si4.08'
_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                   9.9995
_cell_length_b                   9.9995
_cell_length_c                   8.384
_cell_volume                     726.003
_database_code_amcsd             0005822
_exptl_crystal_density_diffrn    2.671
_cod_original_formula_sum        'K.955 Na3 Al3.88 Si4.08 Fe.04 O16'
_cod_database_code               9004729
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 0.95500 0.02164 K 0
NaB 0.99905 0.55466 0.51780 1.00000 0.02311 Na 0
AlT1 0.66667 0.33333 0.21210 0.97000 0.01011 Al 0
SiT1 0.66667 0.33333 0.21210 0.02000 0.01011 Si 0
FeT1 0.66667 0.33333 0.21210 0.01000 0.01011 Fe 0
SiT2 0.33333 0.66667 0.32220 1.00000 0.01037 Si 0
SiT3 0.75946 0.66605 0.33229 1.00000 0.00985 Si 0
AlT4 0.09249 0.75965 0.20566 0.97000 0.00899 Al 0
SiT4 0.09249 0.75965 0.20566 0.02000 0.00899 Si 0
FeT4 0.09249 0.75965 0.20566 0.01000 0.00899 Fe 0
O1 0.36970 0.69600 0.51030 0.33333 0.02700 O 0
O2 0.71067 0.68560 0.51130 1.00000 0.02036 O 0
O3 0.17280 0.64840 0.26100 1.00000 0.02740 O 0
O4 0.65160 0.48999 0.27660 1.00000 0.02400 O 0
O5 0.94000 0.71478 0.33460 1.00000 0.01360 O 0
O6 0.73563 0.77827 0.21100 1.00000 0.01660 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
;
2023-05-23T09:16:07+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 0005822
