data_global
_chemical_name_mineral 'Titanite'
loop_
_publ_author_name
'Oberti R'
'Smith D C'
'Rossi G'
'Caucia F'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 3 
_journal_year 1991
_journal_page_first 777
_journal_page_last 792
_publ_section_title
;
 The crystal-chemistry of high-aluminium titanites
 Sample: TK22
;
_database_code_amcsd 0006428
_chemical_compound_source 'Broken Hill, Australia'
_chemical_formula_sum 'Ca.986 Ti.605 Al.349 Fe.023 Si O5'
_cell_length_a 7.043
_cell_length_b 8.637
_cell_length_c 6.514
_cell_angle_alpha 90
_cell_angle_beta 114.25
_cell_angle_gamma 90
_cell_volume 361.285
_exptl_crystal_density_diffrn      3.443
_symmetry_space_group_name_H-M 'A 1 2/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '1/2+x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca   0.25000   0.16620   0.00000   0.98600   0.01456
Tioct   0.50000   0.00000   0.50000   0.60500   0.01191
Aloct   0.50000   0.00000   0.50000   0.34900   0.01191
Feoct   0.50000   0.00000   0.50000   0.02300   0.01191
Si   0.75000   0.18410   0.00000   1.00000   0.00469
O1   0.75000   0.07130   0.50000   1.00000   0.00823
O2   0.90970   0.06670   0.18850   1.00000   0.00811
O3   0.38330   0.20880   0.39850   1.00000   0.00697