data_global
_chemical_name_mineral 'Titanite'
loop_
_publ_author_name
'Angel R J'
'Kunz M'
'Miletich R'
'Woodland A B'
'Koch M'
'Knoche R L'
_journal_name_full 'American Mineralogist'
_journal_volume 84 
_journal_year 1999
_journal_page_first 282
_journal_page_last 287
_publ_section_title
;
 Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
 titanites
 P = 2.6 GPa
;
_database_code_amcsd 0002103
_chemical_formula_sum 'Ca Si2 O5'
_cell_length_a 6.5096
_cell_length_b 8.3636
_cell_length_c 6.2954
_cell_angle_alpha 90
_cell_angle_beta 112.960
_cell_angle_gamma 90
_cell_volume 315.592
_exptl_crystal_density_diffrn      3.709
_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,1/2-y,z'
  '1/2+x,-y,1/2+z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  '-x,1/2-y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca   0.25000   0.41970   0.25000
SiVI   0.50000   0.25000   0.75000
SiIV   0.75000   0.43780   0.25000
O1   0.75000   0.31080   0.75000
O2   0.91500   0.31780   0.44610
O3   0.40800   0.45100   0.65500