data_global
_chemical_name_mineral 'Titanite'
loop_
_publ_author_name
'Taylor M'
'Brown G E'
_journal_name_full 'American Mineralogist'
_journal_volume 61 
_journal_year 1976
_journal_page_first 435
_journal_page_last 447
_publ_section_title
;
 High-temperature structural study of the P2_1/a - A2/a phase transition in
 synthetic titanite, CaTiSiO5
 T = 165 deg C
;
_database_code_amcsd 0000521
_chemical_formula_sum 'Ca Ti Si O5'
_cell_length_a 7.067
_cell_length_b 8.726
_cell_length_c 6.568
_cell_angle_alpha 90
_cell_angle_beta 113.77
_cell_angle_gamma 90
_cell_volume 370.668
_exptl_crystal_density_diffrn      3.513
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca   0.24340   0.41850   0.25210   0.01976
Ti   0.51100   0.25280   0.75040   0.01039
Si   0.75360   0.43280   0.24920   0.00659
O1   0.75190   0.32060   0.75130   0.01140
O2   0.91100   0.31860   0.43650   0.01140
O3   0.09010   0.18610   0.06600   0.01216
O4   0.38130   0.45820   0.64420   0.01039
O5   0.61790   0.03840   0.85040   0.01203