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 0000944
_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 'P 1 21 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,1/2+y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1   0.50010   0.91790   0.74980   0.00697
Ca2   0.02530   0.08350   0.24420   0.00608
Ti1   0.76620   0.75590   0.24860   0.00532
Ti2   0.73560   0.24910   0.75060   0.00443
Si1   0.99710   0.93050   0.75830   0.00950
Si2   0.49120   0.06530   0.24620  -0.00013
O1a   0.98890   0.81620   0.24590   0.00507
O1b   0.50110   0.17360   0.76860   0.00393
O2a   0.16710   0.82140   0.94560   0.01178
O2b   0.32610   0.17990   0.06820   0.00228
O3a   0.63270   0.96080   0.13890  -0.00076
O3b   0.87480   0.04210   0.85950   0.01431
O4a   0.15470   0.30460   0.43040   0.00456
O4b   0.35340   0.68080   0.56260   0.00177
O5a   0.62780   0.45440   0.65330   0.01178
O5b   0.86120   0.53390   0.34320   0.00203