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 M28173 natural, from Gjerstad, Norway
;
_database_code_amcsd 0001357
_chemical_formula_sum 'Ca Ti Si O5'
_cell_length_a 6.564
_cell_length_b 8.719
_cell_length_c 7.057
_cell_angle_alpha 90
_cell_angle_beta 113.79
_cell_angle_gamma 90
_cell_volume 369.565
_exptl_crystal_density_diffrn      3.523
_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   0.16860   0.75000
Ti   0.00000   0.50000   0.00000
Si   0.00000   0.18270   0.25000
O1   0.00000   0.57170   0.25000
O2   0.18510   0.06600   0.41030
O3   0.10330   0.28950   0.11880
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 0.01050 0.00860 0.03360 0.00000 -0.00220 0.00000
Ti 0.01050 0.01230 0.02000 0.00360 0.00360 0.00040
Si 0.00940 0.00840 0.01020 0.00000 0.00360 0.00000
O1 0.01630 0.01240 0.01380 0.00000 0.00570 0.00000
O2 0.01170 0.01490 0.01700 0.00190 0.00240 -0.00040
O3 0.01300 0.01300 0.01690 0.00220 0.00600 0.00160