#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000110.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_9000110
loop_
_publ_author_name
'Peacor, D. R.'
'Buerger, M. J.'
_publ_section_title
;
 The determination and refinement of the structure of narsarsukite, Na2TiOSi4O10
;
_journal_name_full               'American Mineralogist'
_journal_page_first              539
_journal_page_last               556
_journal_volume                  47
_journal_year                    1962
_chemical_formula_sum            'Na2 O11 Si4 Ti'
_chemical_name_mineral           Narsarsukite
_space_group_IT_number           87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.7269
_cell_length_b                   10.7269
_cell_length_c                   7.9476
_cell_volume                     914.502
_exptl_crystal_density_diffrn    2.776
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_112'
_[local]_cod_chemical_formula_sum_orig 'Ti Na2 Si4 O11'
_cod_database_code               9000110
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ti 0.00000 0.00000 0.23960 0.00165
Na 0.18580 0.13780 0.50000 0.01748
Si 0.01180 0.30850 0.19240 -0.00114
O1 0.00000 0.00000 0.00000 0.00063
O2 0.00000 0.00000 0.50000 0.00253
O3 -0.04000 0.30240 0.00000 0.00215
O4 0.04880 0.17540 0.26840 0.00469
O5 0.13240 0.40230 0.19380 0.00405