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 = 700 K ; _database_code_amcsd 0007511 _chemical_formula_sum 'Ca Ti Si O5' _cell_length_a 7.0726 _cell_length_b 8.7558 _cell_length_c 6.5859 _cell_angle_alpha 90 _cell_angle_beta 113.699 _cell_angle_gamma 90 _cell_volume 373.447 _exptl_crystal_density_diffrn 3.487 _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 0.66920 0.50000 Ti 0.50000 0.50000 0.00000 Si 0.75000 0.68190 0.50000 O1 0.75000 0.56990 0.00000 O2A 0.90990 0.56770 0.68270 O3A 0.38250 0.70900 0.89730 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 0.04198 0.01600 0.02192 0.00000 0.00231 0.00000 Ti 0.02055 0.01569 0.01369 0.00169 0.00487 -0.00179 Si 0.01141 0.00854 0.00739 0.00000 0.00245 0.00000 O1 0.01196 0.01550 0.02555 0.00000 0.00780 0.00000 O2A 0.02171 0.01957 0.01468 0.00356 0.00473 0.00185 O3A 0.02080 0.01324 0.01876 0.00259 0.00999 0.00217