#------------------------------------------------------------------------------
#$Date: 2023-03-24 16:37:27 +0000 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/74/9007416.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_9007416
loop_
_publ_author_name
'Liferovich, R. P.'
'Mitchell, R. H.'
_publ_section_title
;
 Tantalum-bearing titanite: synthesis and crystal structure data
 Sample: AlTa1
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              73
_journal_page_last               83
_journal_paper_doi               10.1007/s00269-006-0069-y
_journal_volume                  33
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al0.1 Ca O5 Si Ta0.1 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                 113.750
_cell_angle_gamma                90
_cell_length_a                   7.0547
_cell_length_b                   8.7121
_cell_length_c                   6.5629
_cell_volume                     369.204
_database_code_amcsd             0009022
_exptl_crystal_density_diffrn    3.729
_cod_original_formula_sum        'Ca (Ti.8 Ta.1 Al.1) Si O5'
_cod_database_code               9007416
loop_
_space_group_symop_operation_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 0.16900 0.00000 1.00000 0.01900
Ti 0.50000 0.00000 0.50000 0.80000 0.00823
Ta 0.50000 0.00000 0.50000 0.10000 0.00823
Al 0.50000 0.00000 0.50000 0.10000 0.00823
Si 0.75000 0.18070 0.00000 1.00000 0.00950
O1 0.75000 0.06760 0.50000 1.00000 0.01102
O2 0.90800 0.06580 0.18140 1.00000 0.01102
O3 0.38470 0.21260 0.40410 1.00000 0.01102