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 0000943
_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/a 1'
loop_
_space_group_symop_operation_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
_atom_site_U_iso_or_equiv
Ca   0.23270   0.91720   0.75450   0.00557
Ti   0.51490   0.75410   0.24930   0.00405
Si   0.75620   0.93270   0.75700   0.00304
O1   0.74650   0.82130   0.23620   0.00481
O2   0.92090   0.82310   0.93760   0.00735
O3   0.38370   0.96520   0.14210   0.00659
O4   0.90100   0.31090   0.43450   0.00279
O5   0.37980   0.45620   0.65230   0.00443