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: NaNb2
;
_database_code_amcsd 0006099
_chemical_formula_sum '(Ca.8 Na.2) (Ti.8 Nb.2) Si O5'
_cell_length_a 7.0952
_cell_length_b 8.7172
_cell_length_c 6.5824
_cell_angle_alpha 90
_cell_angle_beta 113.982
_cell_angle_gamma 90
_cell_volume 371.978
_exptl_crystal_density_diffrn      3.600
_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   0.16910   0.00000   0.80000   0.00823
NaX   0.25000   0.16910   0.00000   0.20000   0.00823
TiY   0.50000   0.00000   0.50000   0.80000   0.00988
NbY   0.50000   0.00000   0.50000   0.20000   0.00988
Si   0.75000   0.18000   0.00000   1.00000   0.00279
O1   0.75000   0.06580   0.50000   1.00000   0.00494
O2   0.91120   0.06820   0.18160   1.00000   0.00494
O3   0.38490   0.21520   0.40480   1.00000   0.00494