data_global
_chemical_name_mineral 'Titanite'
loop_
_publ_author_name
'Hollabaugh C L'
'Foit F F'
_journal_name_full 'American Mineralogist'
_journal_volume 69 
_journal_year 1984
_journal_page_first 725
_journal_page_last 732
_publ_section_title
;
 The crystal structure of an Al-rich titanite from Grisons, Switzerland
;
_database_code_amcsd 0000942
_chemical_formula_sum 'Ca Ti Si O5'
_cell_length_a 7.050
_cell_length_b 8.681
_cell_length_c 6.539
_cell_angle_alpha 90
_cell_angle_beta 113.9
_cell_angle_gamma 90
_cell_volume 365.879
_exptl_crystal_density_diffrn      3.559
_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   0.16720   0.00000
Ti   0.50000   0.00000   0.50000
Si   0.75000   0.18310   0.00000
O1   0.75000   0.07140   0.50000
O2   0.90980   0.06640   0.18550
O3   0.38180   0.21070   0.39740
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.02159 0.00393 0.00576 0.00000 -0.00139 0.00000
Ti 0.01600 0.00611 0.00369 0.00428 0.00123 -0.00021
Si 0.00442 0.00260 0.00418 0.00000 0.00164 0.00000
O1 0.00551 0.00523 0.01072 0.00000 0.00449 0.00000
O2 0.00753 0.00722 0.00438 0.00235 0.00000 0.00079
O3 0.00716 0.00626 0.00579 0.00130 0.00301 0.00095