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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$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
 Locality: Koashva Mountain, Khibiny Massif, Kola Peninsula, Russia
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1450
_journal_page_last               1458
_journal_volume                  94
_journal_year                    2009
_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_length_a                   10.921
_cell_length_b                   10.921
_cell_length_c                   13.885
_cell_volume                     1434.172
_exptl_crystal_density_diffrn    2.450
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig 'Ti12 Si9 K1.56 Na4.32 O68 H40'
_cod_database_code               9013696
loop_
_symmetry_equiv_pos_as_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
Ti1 0.47930 0.23970 0.35290 1.00000 0.02600
Ti2 0.66667 0.33333 0.17470 1.00000 0.03300
Si 0.33230 0.16610 0.14610 1.00000 0.03100
K 0.66667 0.33333 0.61810 0.52000 0.03800
Na 0.19740 0.39490 0.20620 0.48000 0.02900
O1 0.33170 0.16580 0.26650 1.00000 0.03700
O2 0.26160 0.00610 0.10360 1.00000 0.03300
O3 0.49340 0.24670 0.10310 1.00000 0.03000
O4 0.66667 0.33333 0.42600 1.00000 0.03000
O5 0.59000 0.41000 0.27500 1.00000 0.03800
Wat6 0.14000 0.28000 0.35200 1.00000 0.09200
Wat7 0.09800 0.54910 0.23800 1.00000 0.07200