#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/15/9011522.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_9011522
loop_
_publ_author_name
'Merlino, S.'
'Pasero, M.'
'Ferro, O.'
_publ_section_title
;The crystal structure of kukisvumite, Na6ZnTi4(Si2O6)4O4*4H2O Locality:
 Kukisvumtschorr deposit, Khibiny alkaline massif, Kola peninsula, Russia
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              352
_journal_page_last               356
_journal_volume                  215
_journal_year                    2000
_chemical_compound_source
'Kukisvumtschorr deposit, Khibiny alkaline massif, Kola peninsula, Russia'
_chemical_formula_sum            'H4 Na3 O16 Si4 Ti2 Zn0.5'
_chemical_name_mineral           Kukisvumite
_space_group_IT_number           56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   29.029
_cell_length_b                   8.595
_cell_length_c                   5.209
_cell_volume                     1299.668
_database_code_amcsd             0011086
_exptl_crystal_density_diffrn    2.912
_cod_original_formula_sum        'Na3 Zn.5 Ti2 Si4 O16 H4'
_cod_database_code               9011522
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
-x,-y,-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
Na1 0.02000 0.01200 0.01300 -0.00100 -0.00100 -0.00100
Na2 0.03000 0.04200 0.02200 -0.00900 0.00700 -0.00100
Zn 0.02400 0.02500 0.02200 0.00100 0.00000 0.00000
Ti 0.00800 0.00500 0.00400 0.00100 0.00000 0.00100
Si1 0.00400 0.00500 0.00600 0.00200 0.00000 -0.00100
Si2 0.00600 0.00700 0.00800 0.00100 -0.00100 0.00000
O1 0.00400 0.01100 0.01000 -0.00300 -0.00300 0.00300
O2 0.00800 0.00300 0.01200 0.00200 -0.00500 -0.00300
O3 0.00600 0.01300 0.00900 0.00100 0.00500 0.00100
O4 0.00700 0.00900 0.05000 0.00600 0.00200 -0.00100
O5 0.00400 0.00700 0.00600 -0.00200 0.00000 0.00100
O6 0.01000 0.00900 0.01400 0.00200 0.00100 0.00900
O7 0.00600 0.00600 0.00800 -0.00500 0.00200 -0.00100
Ow1 0.00400 0.02300 0.02100 -0.00700 0.00300 0.00800
Ow2 0.00900 0.03900 0.02700 0.00300 -0.00500 -0.01700
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
Na1 0.58400 0.06150 0.62300 1.00000 0.01500
Na2 0.75000 0.59100 0.78600 0.50000 0.03100
Zn 0.75000 0.25000 0.79100 0.50000 0.02400
Ti 0.58300 0.84500 0.13220 1.00000 0.00550
Si1 0.48630 0.84180 0.78870 1.00000 0.00500
Si2 0.65570 0.14840 0.05140 1.00000 0.00700
O1 0.46520 0.76300 0.05000 1.00000 0.00900
O2 0.46410 0.01100 0.75400 1.00000 0.00700
O3 0.62230 0.00000 0.00600 1.00000 0.00900
O4 0.79170 0.10800 0.53900 1.00000 0.02200
O5 0.88790 0.82000 0.93900 1.00000 0.00600
O6 0.63980 0.27400 0.82500 1.00000 0.01100
O7 0.54200 0.83300 0.79300 1.00000 0.00700
Ow1 0.79220 0.85100 0.93400 0.50000 0.01600
Ow2 0.79650 0.84900 0.12800 0.50000 0.02500
H1 0.79200 0.93000 0.80000 0.50000 0.05000
H2 0.82500 0.81000 0.94000 0.50000 0.05000
H3 0.79700 0.95000 0.24000 0.50000 0.05000
H4 0.82800 0.85000 0.04000 0.50000 0.05000