data_global
_chemical_name_mineral 'Titanite'
loop_
_publ_author_name
'Liferovich R P'
'Mitchell R H'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 43 
_journal_year 2005
_journal_page_first 795
_journal_page_last 812
_publ_section_title
;
 Composition and paragenesis of Na-, Nb-, and Zr-bearing titanite
 from Khibina, Russia, and crystal-structure data for synthetic analogues
;
_database_code_amcsd 0006018
_chemical_compound_source 'Khibina, Russia'
_chemical_formula_sum 'Ca (Ti.76 Zr.24) Si O5'
_cell_length_a 7.1136
_cell_length_b 8.7724
_cell_length_c 6.5987
_cell_angle_alpha 90
_cell_angle_beta 113.581
_cell_angle_gamma 90
_cell_volume 377.395
_exptl_crystal_density_diffrn      3.633
_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   0.16800   0.00000   1.00000   0.02090
TiY   0.50000   0.00000   0.50000   0.76000   0.01001
ZrY   0.50000   0.00000   0.50000   0.24000   0.01001
Si   0.75000   0.18080   0.00000   1.00000   0.00380
O1   0.75000   0.07060   0.50000   1.00000   0.01064
O2   0.90990   0.06780   0.17600   1.00000   0.01064
O3   0.37990   0.21700   0.39200   1.00000   0.01064