data_global
_chemical_name_mineral 'Titanite'
loop_
_publ_author_name
'Liferovich R P'
'Mitchell R H'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 44 
_journal_year 2006
_journal_page_first 1089
_journal_page_last 1097
_publ_section_title
;
 Solid solutions of niobium in synthetic titanite
 Sample: AlNb2
;
_database_code_amcsd 0006101
_chemical_formula_sum 'Ca (Ti.6 Al.2 Nb.2) Si O5'
_cell_length_a 7.0594
_cell_length_b 8.7188
_cell_length_c 6.5651
_cell_angle_alpha 90
_cell_angle_beta 113.747
_cell_angle_gamma 90
_cell_volume 369.866
_exptl_crystal_density_diffrn      3.607
_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
CaX   0.25000   0.16970   0.00000   1.00000   0.01798
TiY   0.50000   0.00000   0.50000   0.60000   0.00963
AlY   0.50000   0.00000   0.50000   0.20000   0.00963
NbY   0.50000   0.00000   0.50000   0.20000   0.00963
Si   0.75000   0.18090   0.00000   1.00000   0.00532
O1   0.75000   0.06830   0.50000   1.00000   0.00975
O2   0.90850   0.06600   0.18070   1.00000   0.00975
O3   0.38620   0.21230   0.40500   1.00000   0.00975