#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004730.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_9004730
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 2
;
_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        'Bancroft, Ontario, Canada'
_chemical_formula_sum            'Al3.79 Ca0.04 K0.8 Na3 O16 Si4.21'
_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                   9.985
_cell_length_b                   9.985
_cell_length_c                   8.372
_cell_volume                     722.863
_database_code_amcsd             0005823
_exptl_crystal_density_diffrn    2.657
_cod_original_formula_sum        'K.8 Ca.04 Na3 Al3.79 Si4.21 O16'
_cod_database_code               9004730
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 0.80000 0.02410 K 0
CaA 0.00000 0.00000 0.01170 0.04000 0.02410 Ca 0
NaB 0.99813 0.55455 0.51740 1.00000 0.02352 Na 0
AlT1 0.66667 0.33333 0.21140 0.97000 0.01190 Al 0
SiT1 0.66667 0.33333 0.21140 0.03000 0.01190 Si 0
SiT2 0.33333 0.66667 0.32250 1.00000 0.01180 Si 0
SiT3 0.75966 0.66575 0.33220 1.00000 0.01130 Si 0
AlT4 0.09294 0.76047 0.20560 0.94000 0.01051 Al 0
SiT4 0.09294 0.76047 0.20560 0.06000 0.01051 Si 0
O1 0.37200 0.69400 0.50910 0.33333 0.03500 O 0
O2 0.71056 0.68338 0.51210 1.00000 0.02430 O 0
O3 0.17310 0.64970 0.26210 1.00000 0.03140 O 0
O4 0.65160 0.48890 0.27590 1.00000 0.02630 O 0
O5 0.93990 0.71370 0.33280 1.00000 0.01410 O 0
O6 0.73410 0.77640 0.21110 1.00000 0.01880 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
;
2023-05-23T09:16:11+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 0005823
