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#$Date: 2015-05-24 06:10:43 +0300 (Sun, 24 May 2015) $
#$Revision: 137313 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/45/9014573.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_9014573
loop_
_publ_author_name
'Camara, F.'
'Sokolova, E.'
'Hawthorne, F. C.'
_publ_section_title
;
 Kazanskyite, BaTiNbNa3Ti(Si2O7)2O2(OH)2(H2O)4, a Group-III Ti-disilicate mineral from
 the Khibiny alkaline massif, Kola Peninsula, Russia: description and crystal structure
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              473
_journal_page_last               492
_journal_paper_doi               10.1180/minmag.2012.076.3.03
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source
'Khibiny alkaline massif, Kola Peninsula, Russia'
_chemical_formula_sum
'Al0.02 Ba0.7 Ca0.14 F0.6 Fe0.03 H9.44 K0.21 Mn0.57 Na2.55 Nb0.63 O21.42 Si4 Sr0.28 Ti2.09'
_chemical_name_mineral           Kazanskyite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.172
_cell_angle_beta                 90.916
_cell_angle_gamma                89.964
_cell_length_a                   5.4260
_cell_length_b                   7.135
_cell_length_c                   25.514
_cell_volume                     977.606
_database_code_amcsd             0018995
_exptl_crystal_density_diffrn    2.926
_cod_duplicate_entry             1519935
_cod_chemical_formula_sum_orig
'Ti2.09 Mn.57 Na2.55 Ca.14 Fe.03 Al.02 Nb.63 Si4 Ba.7 Sr.28 K.21 O21.42 F.6 H9.44'
_cod_database_code               9014573
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-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
TiMO(1) 0.39620 0.14320 0.30847 0.74000 0.02750
MnMO(1) 0.39620 0.14320 0.30847 0.26000 0.02750
NaMO(2) 0.38110 0.63730 0.30400 1.00000 0.03250
NaMO(3) 0.88730 0.89540 0.30320 0.78000 0.01260
CaMO(3) 0.88730 0.89540 0.30320 0.11000 0.01260
MnMO(3) 0.88730 0.89540 0.30320 0.11000 0.01260
NaMO(4) 0.88600 0.38280 0.30420 0.77000 0.01150
MnMO(4) 0.88600 0.38280 0.30420 0.20000 0.01150
FeMO(4) 0.88600 0.38280 0.30420 0.03000 0.01150
TiMH(1) 0.74440 0.70590 0.41946 0.98000 0.01430
AlMH(1) 0.74440 0.70590 0.41946 0.02000 0.01430
NbMH(2) 0.01720 0.57590 0.18391 0.63000 0.01740
TiMH(2) 0.01720 0.57590 0.18391 0.37000 0.01740
Si(1) 0.24640 0.41640 0.41368 1.00000 0.01110
Si(2) 0.24250 -0.01590 0.41606 1.00000 0.01140
Si(3) 0.51250 0.87400 0.19727 1.00000 0.01120
Si(4) 0.52490 0.29610 0.19860 1.00000 0.02700
BaAP(1) 0.74633 0.23498 0.47349 0.56000 0.01090
SrAP(1) 0.74633 0.23498 0.47349 0.22000 0.01090
KAP(1) 0.74633 0.23498 0.47349 0.15000 0.01090
CaAP(1) 0.74633 0.23498 0.47349 0.03000 0.01090
BaAP(2) 0.01340 0.06540 0.13298 0.14000 0.03370
SrAP(2) 0.01340 0.06540 0.13298 0.06000 0.03370
KAP(2) 0.01340 0.06540 0.13298 0.06000 0.03370
O(1) 0.50900 0.91510 0.25920 1.00000 0.02200
O(2) 0.51720 0.07090 0.17300 1.00000 0.03110
O(3) 0.77200 0.37560 0.17700 1.00000 0.04800
O(4) 0.48220 0.53780 0.44030 1.00000 0.02000
O(5) 0.24630 0.21490 0.44070 1.00000 0.01400
O(6) 0.49660 0.91040 0.43900 1.00000 0.00900
O(7) -0.00100 0.90260 0.44230 1.00000 0.01700
O(8) 0.23700 0.36650 0.35150 1.00000 0.02100
O(9) 0.00300 0.52460 0.43640 1.00000 0.01200
O(10) 0.23700 0.95840 0.35200 1.00000 0.01500
O(11) 0.27940 0.75620 0.17390 1.00000 0.02300
O(12) 0.53800 0.32950 0.26450 1.00000 0.02200
O(13) 0.26600 0.37120 0.17530 1.00000 0.03200
O(14) 0.75450 0.76830 0.17520 1.00000 0.02300
OXOM(1) 0.74410 0.66330 0.35370 1.00000 0.02020
OXOM(2) 0.02410 0.61060 0.25620 1.00000 0.03300
O-HXOA(1) 0.67850 0.16400 0.35210 0.70000 0.02160
FXOA(1) 0.67850 0.16400 0.35210 0.30000 0.02160
O-HXOA(2) 0.08140 0.11460 0.26420 0.70000 0.02130
FXOA(2) 0.08140 0.11460 0.26420 0.30000 0.02130
WatXPM 0.00610 0.53100 0.09520 1.00000 0.05000
WatXPA 0.23500 0.19900 0.05630 0.26000 0.05000
WatW(1) 0.50700 0.59300 0.08090 0.71000 0.05000
WatW(2) 0.51100 0.16700 0.03700 0.46000 0.05000
WatW(3) 0.52300 0.41600 0.05460 0.34000 0.05000
WatW(4) 0.50200 0.89200 0.06440 0.29000 0.05000
WatW(5) 0.14500 0.44600 0.00010 0.25000 0.05000
WatW(6) -0.01300 0.88000 0.06440 0.40000 0.05000
WatW(7) 0.29800 -0.00200 -0.00110 0.31000 0.05000