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 = 294 K
;
_database_code_amcsd 0007503
_chemical_formula_sum 'Ca Ti Si O5'
_cell_length_a 7.0722
_cell_length_b 8.7302
_cell_length_c 6.5672
_cell_angle_alpha 90
_cell_angle_beta 113.840
_cell_angle_gamma 90
_cell_volume 370.875
_exptl_crystal_density_diffrn      3.511
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca   0.24210   0.41850   0.25110
Ti   0.51370   0.25400   0.74960
Si   0.74830   0.43270   0.24910
O1   0.74940   0.32190   0.74910
O2A   0.90970   0.31610   0.43320
O2B   0.08810   0.18490   0.06440
O3A   0.38290   0.46090   0.64560
O3B   0.61910   0.03990   0.85320
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 0.02406 0.00757 0.00685 0.00000 -0.00059 0.00013
Ti 0.01217 0.00749 0.00450 0.00097 0.00144 -0.00090
Si 0.00598 0.00336 0.00186 0.00043 0.00067 0.00085
O1 0.00714 0.00931 0.01013 0.00066 0.00360 0.00029
O2A 0.01276 0.01131 0.00437 0.00154 0.00163 0.00085
O2B 0.01189 0.01151 0.00548 0.00080 0.00177 0.00066
O3A 0.01206 0.00598 0.00907 0.00249 0.00388 0.00258
O3B 0.01147 0.00602 0.01225 0.00217 0.00539 0.00367