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 #042 at P = 2.25 GPa, T = 440 K
;
_database_code_amcsd 0002565
_chemical_formula_sum 'Ca Ti Si O5'
_cell_length_a 6.9982
_cell_length_b 8.6853
_cell_length_c 6.5079
_cell_angle_alpha 90
_cell_angle_beta 113.523
_cell_angle_gamma 90
_cell_volume 362.689
_exptl_crystal_density_diffrn      3.590
_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   0.25700   0.91700   0.76200
Ti   0.52400   0.75300   0.23800
Si   0.72700   0.93600   0.75800
O1   0.78300   0.80700   0.27500
O2   0.91300   0.81900   0.91200
O3   0.39400   0.94800   0.13800
O4   0.91200   0.32000   0.44500
O5   0.36700   0.47300   0.64800