data_9002437
_chemical_name '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 #003 at P = 0.71 GPa, T = 483 K
;
_chemical_formula_sum 'Ca Ti Si O5'
_cell_length_a 7.0494
_cell_length_b 8.7102
_cell_length_c 6.5484
_cell_angle_alpha 90
_cell_angle_beta 113.742
_cell_angle_gamma 90
_cell_volume 368.054
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_symmetry_equiv_pos_as_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   0.91900   0.75700
Ti   0.49900   0.74800   0.25600
Si   0.73500   0.92900   0.75200
O1   0.75500   0.80600   0.25100
O2   0.92000   0.81700   0.92300
O3   0.38600   0.94700   0.16200
O4   0.91800   0.30800   0.43800
O5   0.37000   0.46800   0.65600