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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004921.cif $
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#
# 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_9004921
loop_
_publ_author_name
'Liferovich, R. P.'
'Mitchell, R. H.'
_publ_section_title
;
 Composition and paragenesis of Na-, Nb-, and Zr-bearing titanite
 from Khibina, Russia, and crystal-structure data for synthetic analogues
 Locality: Khibina, Russia
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              795
_journal_page_last               812
_journal_volume                  43
_journal_year                    2005
_chemical_formula_sum            'Ca0.85 Na0.14 Nb0.15 O5 Si Ti0.7 Zr0.15'
_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                 113.847
_cell_angle_gamma                90
_cell_length_a                   7.1276
_cell_length_b                   8.7541
_cell_length_c                   6.6031
_cell_volume                     376.832
_exptl_crystal_density_diffrn    3.640
_[local]_cod_chemical_formula_sum_orig 'Ca.85 Na.14 (Ti.7 Nb.15 Zr.15) Si O5'
_cod_database_code               9004921
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 0.16890 0.00000 0.85000 0.01874
NaX 0.25000 0.16890 0.00000 0.14000 0.01874
TiY 0.50000 0.00000 0.50000 0.70000 0.01191
NbY 0.50000 0.00000 0.50000 0.15000 0.01191
ZrY 0.50000 0.00000 0.50000 0.15000 0.01191
Si 0.75000 0.18200 0.00000 1.00000 0.00608
O1 0.75000 0.06690 0.50000 1.00000 0.00912
O2 0.91080 0.07030 0.18020 1.00000 0.00912
O3 0.38100 0.21500 0.39870 1.00000 0.00912
_journal_paper_doi 10.2113/gscanmin.43.2.795