#------------------------------------------------------------------------------
#$Date: 2010-04-10 19:37:29 +0100 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: svn://www.crystallography.net/cod/cif/9/9007417.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_9007417
loop_
_publ_author_name
'Liferovich, R. P.'
'Mitchell, R. H.'
_publ_section_title
;
 Tantalum-bearing titanite: synthesis and crystal structure data
 Locality: synthetic
 Sample: AlTa2
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              73
_journal_page_last               83
_journal_volume                  33
_journal_year                    2006
_chemical_formula_sum            'Al0.2 Ca O5 Si Ta0.2 Ti0.6'
_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                 113.742
_cell_angle_gamma                90
_cell_length_a                   7.0610
_cell_length_b                   8.7162
_cell_length_c                   6.5697
_cell_volume                     370.113
_exptl_crystal_density_diffrn    3.921
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_8566'
_[local]_cod_chemical_formula_sum_orig 'Ca (Ti.6 Ta.2 Al.2) Si O5'
_cod_database_code               9007417
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
Ca 0.25000 0.16940 0.00000 1.00000 0.02356
Ti 0.50000 0.00000 0.50000 0.60000 0.00684
Ta 0.50000 0.00000 0.50000 0.20000 0.00684
Al 0.50000 0.00000 0.50000 0.20000 0.00684
Si 0.75000 0.18050 0.00000 1.00000 0.01191
O1 0.75000 0.06590 0.50000 1.00000 0.01317
O2 0.90760 0.06620 0.18110 1.00000 0.01317
O3 0.38500 0.21120 0.40460 1.00000 0.01317