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 = 350 K
;
_database_code_amcsd 0007504
_chemical_formula_sum 'Ca Ti Si O5'
_cell_length_a 7.0746
_cell_length_b 8.7373
_cell_length_c 6.5723
_cell_angle_alpha 90
_cell_angle_beta 113.811
_cell_angle_gamma 90
_cell_volume 371.674
_exptl_crystal_density_diffrn      3.503
_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   0.24290   0.41860   0.25130
Ti   0.51270   0.25360   0.74960
Si   0.74850   0.43270   0.24910
O1   0.74880   0.32130   0.74910
O2A   0.91030   0.31590   0.43430
O2B   0.08810   0.18480   0.06410
O3A   0.38290   0.46100   0.64630
O3B   0.61870   0.03990   0.85270
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 0.02587 0.00746 0.00914 0.00054 -0.00073 0.00016
Ti 0.00910 0.00708 0.00628 0.00080 0.00199 0.00011
Si 0.00598 0.00367 0.00408 -0.00011 0.00134 -0.00005
O1 0.00802 0.00893 0.01529 0.00117 0.00591 0.00064
O2A 0.01371 0.01156 0.00546 0.00052 0.00162 -0.00019
O2B 0.01392 0.01122 0.00689 0.00115 0.00329 0.00053
O3A 0.01242 0.00804 0.01167 0.00284 0.00593 0.00325
O3B 0.01140 0.00727 0.01117 0.00275 0.00505 0.00218