data_global
_chemical_name_mineral 'Titanite'
loop_
_publ_author_name
'Troitzsch U'
'Ellis D J'
'Thompson J'
'Fitz-Gerald J'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 11 
_journal_year 1999
_journal_page_first 955
_journal_page_last 965
_publ_section_title
;
 Crystal structural changes in titanite along the join TiO-AlF
 Sample: AlF18
;
_database_code_amcsd 0006800
_chemical_formula_sum 'Ca (Al.182 Ti.818) Si O4.818 F.182'
_cell_length_a 7.0511
_cell_length_b 8.6722
_cell_length_c 6.5325
_cell_angle_alpha 90
_cell_angle_beta 114.026
_cell_angle_gamma 90
_cell_volume 364.845
_exptl_crystal_density_diffrn      3.510
_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   0.16590   0.00000   1.00000   0.02242
Aloc   0.50000   0.00000   0.50000   0.18200   0.02077
Tioct   0.50000   0.00000   0.50000   0.81800   0.02077
Si   0.75000   0.18330   0.00000   1.00000   0.01178
O1   0.75000   0.06890   0.50000   0.81800   0.00114
F1   0.75000   0.06890   0.50000   0.18200   0.00114
O2   0.90960   0.06640   0.18490   1.00000   0.00114
O3   0.38530   0.20880   0.39890   1.00000   0.00114