#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/9/9007416.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9007416
_chemical_name 'Titanite'
loop_
_publ_author_name
'Liferovich R P'
'Mitchell R H'
_journal_name_full "Physics and Chemistry of Minerals"
_journal_volume 33
_journal_year 2006
_journal_page_first 73
_journal_page_last 83
_publ_section_title
;
 Tantalum-bearing titanite: synthesis and crystal structure data
 Locality: synthetic
 Sample: AlTa1
;
_chemical_formula_sum 'Ca (Ti.8 Ta.1 Al.1) Si O5'
_cell_length_a 7.0547
_cell_length_b 8.7121
_cell_length_c 6.5629
_cell_angle_alpha 90
_cell_angle_beta 113.750
_cell_angle_gamma 90
_cell_volume 369.204
_symmetry_space_group_name_H-M 'A 1 2/a 1'
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_Uiso_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