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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/9/01/05/9010577.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_9010577
loop_
_publ_author_name
'Liferovich, R. P.'
'Mitchell, R. H.'
_publ_section_title
;
 Solid solutions of niobium in synthetic titanite
 Sample: NaNb1
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1089
_journal_page_last               1097
_journal_volume                  44
_journal_year                    2006
_chemical_formula_sum            'Ca0.9 Na0.1 Nb0.1 O5 Si Ti0.9'
_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                 113.853
_cell_angle_gamma                90
_cell_length_a                   7.0815
_cell_length_b                   8.7175
_cell_length_c                   6.5750
_cell_volume                     371.225
_exptl_crystal_density_diffrn    3.558
_[local]_cod_chemical_formula_sum_orig '(Ca.9 Na.1) (Ti.9 Nb.1) Si O5'
_cod_database_code               9010577
_amcsd_database_code             AMCSD#0006058
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 0.16850 0.00000 0.90000 0.01279
NaX 0.25000 0.16850 0.00000 0.10000 0.01279
TiY 0.50000 0.00000 0.50000 0.90000 0.00659
NbY 0.50000 0.00000 0.50000 0.10000 0.00659
Si 0.75000 0.18150 0.00000 1.00000 0.00456
O1 0.75000 0.07050 0.50000 1.00000 0.00697
O2 0.91020 0.06710 0.18120 1.00000 0.00697
O3 0.38280 0.21370 0.40010 1.00000 0.00697