data_global
_chemical_name_mineral 'Titanite'
loop_
_publ_author_name
'Kunz M'
'Arlt T'
'Stolz J'
_journal_name_full 'American Mineralogist'
_journal_volume 85 
_journal_year 2000
_journal_page_first 1465
_journal_page_last 1473
_publ_section_title
;
 In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
 and high temperature
 Sample #044 at P = 2.05 GPa, T = 354 K
;
_database_code_amcsd 0002567
_chemical_formula_sum 'Ca Ti Si O5'
_cell_length_a 6.9984
_cell_length_b 8.6846
_cell_length_c 6.5063
_cell_angle_alpha 90
_cell_angle_beta 113.521
_cell_angle_gamma 90
_cell_volume 362.586
_exptl_crystal_density_diffrn      3.591
_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
Ca   0.25500   0.91700   0.75900
Ti   0.52600   0.75900   0.23600
Si   0.72400   0.93600   0.75800
O1   0.78200   0.82000   0.27400
O2   0.91100   0.81600   0.91000
O3   0.38200   0.93400   0.13700
O4   0.91200   0.31600   0.44700
O5   0.37200   0.47200   0.65600