##CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving and # transmission. # # For information on this file format, follow the CIF links at # http://www.iucr.org ########################################################################## data_CaTiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.7185512386 _cell_length_b 7.69401223 _cell_length_c 7.71850057282 _cell_angle_alpha 90.0 _cell_angle_beta 88.9536749678 _cell_angle_gamma 90.0 _chemical_name_systematic 'Generated by pymatgen' _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTiO3 _chemical_formula_sum 'Ca8 Ti8 O24' _cell_volume 458.29928872 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_attached_hydrogens _atom_site_B_iso_or_equiv _atom_site_occupancy O O1 1 0.451025 0.750000 0.529185 0 . 1 O O2 1 0.548975 0.250000 0.470815 0 . 1 O O3 1 0.529084 0.750000 0.951022 0 . 1 O O4 1 0.470916 0.250000 0.048978 0 . 1 O O5 1 0.249710 0.959003 0.040337 0 . 1 O O6 1 0.750290 0.459003 0.959663 0 . 1 O O7 1 0.750290 0.040997 0.959663 0 . 1 O O8 1 0.249710 0.540997 0.040337 0 . 1 O O9 1 0.540315 0.958916 0.249709 0 . 1 O O10 1 0.459685 0.458916 0.750291 0 . 1 O O11 1 0.459685 0.041084 0.750291 0 . 1 O O12 1 0.540315 0.541084 0.249709 0 . 1 O O13 1 0.250295 0.041060 0.459678 0 . 1 O O14 1 0.749705 0.541060 0.540322 0 . 1 O O15 1 0.749705 0.958940 0.540322 0 . 1 O O16 1 0.250295 0.458940 0.459678 0 . 1 O O17 1 0.048918 0.250000 0.970908 0 . 1 O O18 1 0.951082 0.750000 0.029092 0 . 1 O O19 1 0.970804 0.250000 0.548920 0 . 1 O O20 1 0.029196 0.750000 0.451080 0 . 1 O O21 1 0.959656 0.459017 0.250295 0 . 1 O O22 1 0.040344 0.959017 0.749705 0 . 1 O O23 1 0.040344 0.540983 0.749705 0 . 1 O O24 1 0.959656 0.040983 0.250295 0 . 1 Ca Ca25 1 0.766942 0.750000 0.275986 0 . 1 Ca Ca26 1 0.233058 0.250000 0.724014 0 . 1 Ca Ca27 1 0.775927 0.750000 0.766897 0 . 1 Ca Ca28 1 0.224073 0.250000 0.233103 0 . 1 Ca Ca29 1 0.276045 0.750000 0.266884 0 . 1 Ca Ca30 1 0.723955 0.250000 0.733116 0 . 1 Ca Ca31 1 0.266839 0.750000 0.775980 0 . 1 Ca Ca32 1 0.733161 0.250000 0.224020 0 . 1 Ti Ti33 1 0.500000 0.500000 0.500000 0 . 1 Ti Ti34 1 0.500000 0.000000 0.500000 0 . 1 Ti Ti35 1 0.000000 0.500000 0.500000 0 . 1 Ti Ti36 1 0.000000 0.000000 0.500000 0 . 1 Ti Ti37 1 0.500000 0.500000 0.000000 0 . 1 Ti Ti38 1 0.500000 0.000000 0.000000 0 . 1 Ti Ti39 1 0.000000 0.500000 0.000000 0 . 1 Ti Ti40 1 0.000000 0.000000 0.000000 0 . 1