data_global
_chemical_name_mineral 'Titanite'
loop_
_publ_author_name
'Hawthorne F C'
'Groat L A'
'Raudsepp M'
'Ball N A'
'Kimata M'
'Spike F D'
'Gaba R'
'Halden N M'
'Lumpkin G R'
'Ewing R C'
'Greegor R B'
'Lytle F W'
'Ercit T S'
'Rossman G R'
'Wicks F J'
'Ramik R A'
'Sherriff B L'
'Fleet M E'
'McCammon C A'
_journal_name_full 'American Mineralogist'
_journal_volume 76 
_journal_year 1991
_journal_page_first 370
_journal_page_last 396
_publ_section_title
;
 Alpha-decay damage in titanite
 sample E2312 natural, from Sebastapol Twp., Ontario
;
_database_code_amcsd 0001355
_chemical_formula_sum 'Ca Ti Si O5'
_cell_length_a 6.554
_cell_length_b 8.708
_cell_length_c 7.069
_cell_angle_alpha 90
_cell_angle_beta 113.93
_cell_angle_gamma 90
_cell_volume 368.764
_exptl_crystal_density_diffrn      3.531
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca   0.00000   0.16750   0.75000
Ti   0.00000   0.50000   0.00000
Si   0.00000   0.18300   0.25000
O1   0.00000   0.57190   0.25000
O2   0.18550   0.06650   0.41040
O3   0.10270   0.28970   0.11860
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 0.00900 0.00720 0.03090 0.00000 -0.00130 0.00000
Ti 0.00720 0.00870 0.01740 0.00410 0.00250 0.00000
Si 0.00650 0.00640 0.00780 0.00000 0.00250 0.00000
O1 0.01270 0.00810 0.00870 0.00000 0.00470 0.00000
O2 0.00820 0.01070 0.01260 0.00180 0.00150 0.00060
O3 0.00980 0.00930 0.01280 0.00180 0.00520 0.00090