#------------------------------------------------------------------------------
#$Date: 2023-05-21 11:40:57 +0300 (Sun, 21 May 2023) $
#$Revision: 283912 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/36/9013696.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_9013696
loop_
_publ_author_name
'Yakovenchuk, V. N.'
'Nikolaev, A. P.'
'Selivanova, E. A.'
'Pakhomovsky, Y. A.'
'Korchak, J. A.'
'Spiridonova, D. V.'
'Zalkind, O. A.'
'Krivovichev, S. V.'
_publ_section_title
;
 Ivanyukite-Na-T, ivanyukite-Na-C, ivanyukite-K, and ivanyukite-Cu:
 New microporous titanosilicates from the Khibiny massif
 (Kola Peninsula, Russia) and crystal structure of ivanyukite-Na-T
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1450
_journal_page_last               1458
_journal_paper_doi               10.2138/am.2009.3065
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source
'Koashva Mountain, Khibiny Massif, Kola Peninsula, Russia'
_chemical_formula_sum            'H40 K1.56 Na4.32 O68 Si9 Ti12'
_chemical_name_mineral           Ivanyukite-Na-T
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.921
_cell_length_b                   10.921
_cell_length_c                   13.885
_cell_volume                     1434.172
_database_code_amcsd             0004993
_exptl_crystal_density_diffrn    2.450
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Ti12 Si9 K1.56 Na4.32 O68 H40'
_cod_database_code               9013696
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ti1 0.02500 0.02330 0.02900 0.01260 0.00230 0.00110
Ti2 0.02700 0.02700 0.04500 0.01340 0.00000 0.00000
Si 0.02700 0.02600 0.04100 0.01340 -0.01400 -0.00680
O1 0.01200 0.04400 0.04500 0.00600 -0.01200 -0.00600
O2 0.03400 0.02600 0.03500 0.01300 -0.00700 -0.00400
O3 0.02700 0.02000 0.04500 0.01300 -0.02400 -0.01200
O4 0.02700 0.02700 0.03600 0.01300 0.00000 0.00000
O5 0.03900 0.03900 0.04100 0.02300 -0.00200 0.00200
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
Ti1 0.47930 0.23970 0.35290 1.00000 0.02600 Ti 0
Ti2 0.66667 0.33333 0.17470 1.00000 0.03300 Ti 0
Si 0.33230 0.16610 0.14610 1.00000 0.03100 Si 0
K 0.66667 0.33333 0.61810 0.52000 0.03800 K 0
Na 0.19740 0.39490 0.20620 0.48000 0.02900 Na 0
O1 0.33170 0.16580 0.26650 1.00000 0.03700 O 0
O2 0.26160 0.00610 0.10360 1.00000 0.03300 O 0
O3 0.49340 0.24670 0.10310 1.00000 0.03000 O 0
O4 0.66667 0.33333 0.42600 1.00000 0.03000 O 0
O5 0.59000 0.41000 0.27500 1.00000 0.03800 O 0
Wat6 0.14000 0.28000 0.35200 1.00000 0.09200 O 2
Wat7 0.09800 0.54910 0.23800 1.00000 0.07200 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
;
2023-05-21T08:54:38+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 0004993