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: NaTa2
;
_database_code_amcsd 0009021
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Ca.8 Na.2) (Ti.8 Ta.2) Si O5'
_cell_length_a 7.1122
_cell_length_b 8.7166
_cell_length_c 6.5962
_cell_angle_alpha 90
_cell_angle_beta 114.078
_cell_angle_gamma 90
_cell_volume 373.346
_exptl_crystal_density_diffrn      3.900
_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   0.16930   0.00000   0.80000   0.01545
Na   0.25000   0.16930   0.00000   0.20000   0.01545
Ti   0.50000   0.00000   0.50000   0.80000   0.00709
Ta   0.50000   0.00000   0.50000   0.20000   0.00709
Si   0.75000   0.18090   0.00000   1.00000   0.00899
O1   0.75000   0.06610   0.50000   1.00000   0.00975
O2   0.90360   0.06690   0.18220   1.00000   0.00975
O3   0.38360   0.21480   0.40390   1.00000   0.00975