data_global
_chemical_name_mineral 'Titanite'
loop_
_publ_author_name
'Ghose S'
'Ito Y'
'Hatch D M'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 17 
_journal_year 1991
_journal_page_first 591
_journal_page_last 603
_publ_section_title
;
 Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5
 I. A high temperature X-ray diffraction study of the order parameter
 and transition mechanism
 Sample: T = 600 K
;
_database_code_amcsd 0007510
_chemical_formula_sum 'Ca Ti Si O5'
_cell_length_a 7.0730
_cell_length_b 8.7508
_cell_length_c 6.5824
_cell_angle_alpha 90
_cell_angle_beta 113.729
_cell_angle_gamma 90
_cell_volume 372.971
_exptl_crystal_density_diffrn      3.491
_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
Ca   0.25000   0.66900   0.50000
Ti   0.50000   0.50000   0.00000
Si   0.75000   0.68270   0.50000
O1   0.75000   0.56990   0.00000
O2A   0.91040   0.56650   0.68460
O3A   0.38280   0.71060   0.89760
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 0.04146 0.01156 0.01608 0.00000 0.00042 0.00000
Ti 0.01943 0.01175 0.01185 0.00253 0.00413 -0.00003
Si 0.01032 0.00698 0.00447 0.00000 0.00138 0.00000
O1 0.01395 0.01121 0.02356 0.00000 0.01000 0.00000
O2A 0.02020 0.01633 0.01043 0.00247 0.00362 -0.00003
O3A 0.01629 0.01152 0.01678 0.00296 0.00749 0.00331