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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/19/9011993.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_9011993
loop_
_publ_author_name
'Pluth, J. J.'
'Smith, J. V.'
'Pushcharovsky, D. Y.'
'Semenov, E. I.'
'Bram, A.'
'Riekel, C.'
'Weber, H. P.'
'Broach, R. W.'
_publ_section_title
;
 Third-generation synchrotron X-ray diffraction of 6-mue-m crystal of raite,
 ~Na3Mn3Ti0.25Si8O20(OH)2*10(H2O) opens up new chemistry and physics of
 low-temperature minerals
 Locality: Yubileinaya pegmatite, Karnasurt Mountain, Lovozero massif,
 Kola Peninsula, Russia
;
_journal_name_full
'Proceedings of the National Academy of Sciences of the United States of America'
_journal_page_first              12263
_journal_page_last               12267
_journal_volume                  94
_journal_year                    1997
_chemical_formula_sum            'H22 Mn3 Na3 O32 Si8 Ti0.226'
_chemical_name_mineral           Raite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.5
_cell_angle_gamma                90
_cell_length_a                   15.1
_cell_length_b                   17.6
_cell_length_c                   5.290
_cell_volume                     1382.329
_exptl_crystal_density_diffrn    2.411
_[local]_cod_chemical_formula_sum_orig 'Na3 Mn3 Ti.226 Si8 O32 H22'
_cod_database_code               9011993
_amcsd_database_code             AMCSD#0012476
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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
Na1 0.50000 0.29970 0.00000 1.00000 0.01900
Na2 0.50000 0.00000 0.00000 1.00000 0.04000
Mn1 0.00000 0.00000 0.00000 1.00000 0.01300
Mn2 0.50000 0.40289 0.50000 1.00000 0.01700
Ti 0.50000 0.20390 0.50000 0.11300 0.02500
Si1 0.31210 0.41406 0.05690 1.00000 0.01000
Si2 0.30524 0.32828 0.54970 1.00000 0.01100
O1 0.41980 0.41330 0.11840 1.00000 0.01600
O2 0.08820 0.18160 0.40770 1.00000 0.02100
O3 0.25000 0.25000 0.50000 1.00000 0.02800
O-H4 0.06780 0.00000 0.36100 1.00000 0.02000
O5 0.27180 0.50000 0.00600 1.00000 0.01200
O6 0.22950 0.13280 0.20360 1.00000 0.01300
O7 0.26860 0.38020 0.29360 1.00000 0.01400
Wat8 0.40180 0.00000 0.30400 1.00000 0.04200
Wat9 0.07200 0.39920 0.27100 1.00000 0.05400
Wat10 0.41760 0.20960 0.20100 1.00000 0.06200