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: D167
 Note: y-coord of Ca altered to reproduce published bond lengths
;
_database_code_amcsd 0006426
_chemical_compound_source 'Liset, Norway'
_chemical_formula_sum 'Ca.996 Ti.714 Al.282 Fe.011 Si.992 O5'
_cell_length_a 7.049
_cell_length_b 8.653
_cell_length_c 6.527
_cell_angle_alpha 90
_cell_angle_beta 114.12
_cell_angle_gamma 90
_cell_volume 363.356
_exptl_crystal_density_diffrn      3.477
_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   0.16670   0.00000   0.99600   0.01469
Tioct   0.50000   0.00000   0.50000   0.71400   0.01279
Aloct   0.50000   0.00000   0.50000   0.28200   0.01279
Feoct   0.50000   0.00000   0.50000   0.01100   0.01279
Si   0.75000   0.18360   0.00000   0.99200   0.00456
O1   0.75000   0.07100   0.50000   1.00000   0.00722
O2   0.90980   0.06660   0.18770   1.00000   0.00773
O3   0.38250   0.20940   0.39800   1.00000   0.00684