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 #018 at P = 3.56 GPa, T = 658 K
;
_database_code_amcsd 0002541
_chemical_formula_sum 'Ca Ti Si O5'
_cell_length_a 6.9737
_cell_length_b 8.6760
_cell_length_c 6.4902
_cell_angle_alpha 90
_cell_angle_beta 113.434
_cell_angle_gamma 90
_cell_volume 360.293
_exptl_crystal_density_diffrn      3.614
_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
Ca   0.25000   0.16800   0.00000
Ti   0.50000   0.00000   0.50000
Si   0.75000   0.19100   0.00000
O1   0.75000   0.05800   0.50000
O3   0.92600   0.06700   0.17500
O5   0.39500   0.21600   0.39700