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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/99/9009954.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_9009954
loop_
_publ_author_name
'Yamnova, N. A.'
'Egorov-Tismenko Y K'
'Pekov, I. V.'
'Shchegol'kova, L. V.'
_publ_section_title
;
 Crystal structure of tisinalite Na2(Mn,Ca)1-x(Ti,Zr,Nb,Fe3+)[Si6O8(O,OH)10]
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              551
_journal_page_last               556
_journal_paper_doi               10.1134/1.1595177
_journal_volume                  48
_journal_year                    2003
_chemical_compound_source        'Khibiny massif, Kola Peninsula, Russia'
_chemical_formula_sum
'Ca0.38 Fe0.36 H18 Mn1.26 Na6.24 Nb0.4 O54 Si18 Ti1.4 Zr0.42'
_chemical_name_mineral           Tisinalite
_space_group_IT_number           147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.036
_cell_length_b                   10.036
_cell_length_c                   12.876
_cell_volume                     1123.137
_database_code_amcsd             0012385
_exptl_crystal_density_diffrn    2.629
_cod_original_formula_sum
'Na6.24 Mn1.26 Ca.38 Ti1.4 Fe.36 Zr.42 Nb.4 Si18 O54 H18'
_cod_database_code               9009954
loop_
_space_group_symop_operation_xyz
x,y,z
y,-x+y,-z
-x+y,-x,z
-x,-y,-z
-y,x-y,z
x-y,x,-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
NaA1 0.50000 0.00000 0.50000 0.68000 0.02050
NaA2 0.33520 0.16810 0.16470 0.70000 0.04730
MnC1 0.33333 0.66667 0.91740 0.23000 0.07300
CaC1 0.33333 0.66667 0.91740 0.08000 0.07300
MnC2 0.33333 0.66667 0.42280 0.17000 0.02900
CaC2 0.33333 0.66667 0.42280 0.09000 0.02900
MnC3 0.00000 0.00000 0.75700 0.23000 0.04700
CaC3 0.00000 0.00000 0.75700 0.02000 0.04700
TiM1 0.00000 0.00000 0.00000 0.64000 0.03500
Fe3+M1 0.00000 0.00000 0.00000 0.36000 0.03500
TiM2 0.33333 0.66667 0.66670 0.38000 0.01890
ZrM2 0.33333 0.66667 0.66670 0.21000 0.01890
NbM2 0.33333 0.66667 0.66670 0.20000 0.01890
Si1 0.63850 0.81932 0.10320 1.00000 0.03140
Si2 0.84870 0.69750 0.43490 1.00000 0.02960
Si3 0.97010 0.48490 0.76790 1.00000 0.02810
O1 0.91180 0.81940 0.90920 1.00000 0.06600
O2 0.51380 0.76120 0.57580 1.00000 0.05400
O3 0.56810 0.15170 0.24400 1.00000 0.06500
O-H4 0.89670 0.78530 0.32520 1.00000 0.07700
O-H5 0.88580 0.44080 0.65730 1.00000 0.07300
O-H6 0.55090 0.77570 -0.00690 1.00000 0.06400
O7 0.73910 0.73980 0.50040 1.00000 0.07600
O8 -0.07460 0.33560 0.83440 1.00000 0.08200
O9 0.58740 0.66410 0.16720 1.00000 0.08200