data_global
_chemical_name_mineral '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
 Sample: AlTa3
;
_database_code_amcsd 0009024
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca (Ti.4 Ta.3 Al.3) Si O5'
_cell_length_a 7.0699
_cell_length_b 8.7220
_cell_length_c 6.5776
_cell_angle_alpha 90
_cell_angle_beta 113.744
_cell_angle_gamma 90
_cell_volume 371.266
_exptl_crystal_density_diffrn      4.109
_symmetry_space_group_name_H-M 'A 1 2/a 1'
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   0.16950   0.00000   1.00000   0.02495
Ti   0.50000   0.00000   0.50000   0.40000   0.00570
Ta   0.50000   0.00000   0.50000   0.30000   0.00570
Al   0.50000   0.00000   0.50000   0.30000   0.00570
Si   0.75000   0.18050   0.00000   1.00000   0.01267
O1   0.75000   0.06320   0.50000   1.00000   0.01381
O2   0.91100   0.06710   0.18380   1.00000   0.01381
O3   0.38880   0.20960   0.40410   1.00000   0.01381