data_global
_chemical_name_mineral 'Titanite'
loop_
_publ_author_name
'Speer J A'
'Gibbs G V'
_journal_name_full 'American Mineralogist'
_journal_volume 61
_journal_year 1976
_journal_page_first 238
_journal_page_last 247
_publ_section_title
;
 The crystal structure of synthetic titanite, CaTiOSiO4, and the domain textures
 of natural titanites
;
_database_code_amcsd 500
_chemical_formula_sum 'Ca Ti Si O5'
_cell_length_a 7.069
_cell_length_b 8.722
_cell_length_c 6.566
_cell_angle_alpha 90.0
_cell_angle_beta 113.86
_cell_angle_gamma 90.0
_cell_volume 370.234
_exptl_crystal_density_diffrn  3.517
_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
Ca   0.2424  0.9184  0.7512
Ti   0.5134  0.7542  0.2495
Si   0.7486  0.933  0.749
O1   0.7499  0.8202  0.2502
O2   0.9108  0.8162  0.9347
O3   0.3827  0.9608  0.1459
O4   0.9122  0.3165  0.4368
O5   0.3813  0.4601  0.6468
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   0.022  0.00497  0.00537  0.00069  -0.00098  0.00029
Ti   0.00737  0.00451  0.00327  0.00031  0.00126  0.00027
Si   0.00474  0.00258  0.00192  -0.00029  0.00092  3e-05
O1   0.00874  0.00736  0.01253  0.00109  0.0068  0.00122
O2   0.01196  0.00856  0.00495  0.00071  0.00035  0.00019
O3   0.00938  0.01064  0.0051  0.0012  0.0021  0.00125
O4   0.01211  0.00863  0.00356  0.00157  0.00112  0.00103
O5   0.00828  0.00663  0.0059  0.00166  0.00153  0.00175