#------------------------------------------------------------------------------
#$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $
#$Revision: 903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9010578.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_9010578
loop_
_publ_author_name
'Liferovich, R. P.'
'Mitchell, R. H.'
_publ_section_title
;
 Solid solutions of niobium in synthetic titanite
 Sample: NaNb2
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1089
_journal_page_last               1097
_journal_volume                  44
_journal_year                    2006
_chemical_formula_sum            'Ca0.8 Na0.2 Nb0.2 O5 Si Ti0.8'
_chemical_name_mineral           Titanite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.982
_cell_angle_gamma                90
_cell_length_a                   7.0952
_cell_length_b                   8.7172
_cell_length_c                   6.5824
_cell_volume                     371.978
_[local]_cod_data_source_file    05629.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig '(Ca.8 Na.2) (Ti.8 Nb.2) Si O5'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
-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_occupancy
_atom_site_U_iso_or_equiv
CaX 0.25000 0.16910 0.00000 0.80000 0.00823
NaX 0.25000 0.16910 0.00000 0.20000 0.00823
TiY 0.50000 0.00000 0.50000 0.80000 0.00988
NbY 0.50000 0.00000 0.50000 0.20000 0.00988
Si 0.75000 0.18000 0.00000 1.00000 0.00279
O1 0.75000 0.06580 0.50000 1.00000 0.00494
O2 0.91120 0.06820 0.18160 1.00000 0.00494
O3 0.38490 0.21520 0.40480 1.00000 0.00494