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 #007 at P = 1.70 GPa, T = 627 K
;
_database_code_amcsd 0002530
_chemical_formula_sum 'Ca Ti Si O5'
_cell_length_a 7.0246
_cell_length_b 8.7037
_cell_length_c 6.5329
_cell_angle_alpha 90
_cell_angle_beta 113.619
_cell_angle_gamma 90
_cell_volume 365.962
_exptl_crystal_density_diffrn      3.558
_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   0.16080   0.00000
Ti   0.50000   0.00000   0.50000
Si   0.75000   0.18200   0.00000
O1   0.75000   0.07300   0.50000
O3   0.89400   0.06400   0.19500
O5   0.37600   0.21100   0.40200