# generated using pymatgen data_Ba2Ti13O22 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.69552706 _cell_length_b 7.69552706 _cell_length_c 14.14539034 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 98.98685769 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Ti13O22 _chemical_formula_sum 'Ba4 Ti26 O44' _cell_volume 827.42257993 _cell_formula_units_Z 2 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_occupancy Ba Ba0 1 0.66676711 0.66676711 0.91325620 1.0 Ba Ba1 1 0.83323289 0.83323289 0.41325620 1.0 Ba Ba2 1 0.16676711 0.16676711 0.58674380 1.0 Ba Ba3 1 0.33323289 0.33323289 0.08674380 1.0 Ti Ti4 1 0.29993377 0.55656031 0.32535897 1.0 Ti Ti5 1 0.20006623 0.94343969 0.82535897 1.0 Ti Ti6 1 0.05656031 0.79993377 0.17464103 1.0 Ti Ti7 1 0.44343969 0.70006623 0.67464103 1.0 Ti Ti8 1 0.70006623 0.44343969 0.67464103 1.0 Ti Ti9 1 0.79993377 0.05656031 0.17464103 1.0 Ti Ti10 1 0.94343969 0.20006623 0.82535897 1.0 Ti Ti11 1 0.55656031 0.29993377 0.32535897 1.0 Ti Ti12 1 0.75657532 0.24342468 0.50000000 1.0 Ti Ti13 1 0.74342468 0.25657532 -0.00000000 1.0 Ti Ti14 1 0.24342468 0.75657532 0.50000000 1.0 Ti Ti15 1 0.25657532 0.74342468 -0.00000000 1.0 Ti Ti16 1 0.92011672 0.42499762 0.15203982 1.0 Ti Ti17 1 0.57988328 0.07500238 0.65203982 1.0 Ti Ti18 1 0.92499762 0.42011672 0.34796018 1.0 Ti Ti19 1 0.57500238 0.07988328 0.84796018 1.0 Ti Ti20 1 0.07988328 0.57500238 0.84796018 1.0 Ti Ti21 1 0.42011672 0.92499762 0.34796018 1.0 Ti Ti22 1 0.07500238 0.57988328 0.65203982 1.0 Ti Ti23 1 0.42499762 0.92011672 0.15203982 1.0 Ti Ti24 1 0.50000000 0.50000000 0.50000000 1.0 Ti Ti25 1 0.00000000 -0.00000000 -0.00000000 1.0 Ti Ti26 1 0.83109416 0.83109416 0.66703306 1.0 Ti Ti27 1 0.66890584 0.66890584 0.16703306 1.0 Ti Ti28 1 0.33109416 0.33109416 0.83296694 1.0 Ti Ti29 1 0.16890584 0.16890584 0.33296694 1.0 O O30 1 0.96981030 0.21091726 0.41940366 1.0 O O31 1 0.53018970 0.28908274 0.91940366 1.0 O O32 1 0.71091726 0.46981030 0.08059634 1.0 O O33 1 0.78908274 0.03018970 0.58059634 1.0 O O34 1 0.03018970 0.78908274 0.58059634 1.0 O O35 1 0.46981030 0.71091726 0.08059634 1.0 O O36 1 0.28908274 0.53018970 0.91940366 1.0 O O37 1 0.21091726 0.96981030 0.41940366 1.0 O O38 1 0.12180046 0.38205805 0.25213036 1.0 O O39 1 0.37819954 0.11794195 0.75213036 1.0 O O40 1 0.88205805 0.62180046 0.24786964 1.0 O O41 1 0.61794195 0.87819954 0.74786964 1.0 O O42 1 0.87819954 0.61794195 0.74786964 1.0 O O43 1 0.62180046 0.88205805 0.24786964 1.0 O O44 1 0.11794195 0.37819954 0.75213036 1.0 O O45 1 0.38205805 0.12180046 0.25213036 1.0 O O46 1 0.65954524 0.65954524 0.59381484 1.0 O O47 1 0.84045476 0.84045476 0.09381484 1.0 O O48 1 0.15954524 0.15954524 0.90618516 1.0 O O49 1 0.34045476 0.34045476 0.40618516 1.0 O O50 1 0.96380347 0.21312644 0.07940869 1.0 O O51 1 0.53619653 0.28687356 0.57940869 1.0 O O52 1 0.71312644 0.46380347 0.42059131 1.0 O O53 1 0.78687356 0.03619653 0.92059131 1.0 O O54 1 0.03619653 0.78687356 0.92059131 1.0 O O55 1 0.46380347 0.71312644 0.42059131 1.0 O O56 1 0.28687356 0.53619653 0.57940869 1.0 O O57 1 0.21312644 0.96380347 0.07940869 1.0 O O58 1 0.77037960 0.27037960 0.25000000 1.0 O O59 1 0.72962040 0.22962040 0.75000000 1.0 O O60 1 0.59619336 0.10015142 0.41019758 1.0 O O61 1 0.90380664 0.39984858 0.91019758 1.0 O O62 1 0.60015142 0.09619336 0.08980242 1.0 O O63 1 0.89984858 0.40380664 0.58980242 1.0 O O64 1 0.40380664 0.89984858 0.58980242 1.0 O O65 1 0.09619336 0.60015142 0.08980242 1.0 O O66 1 0.39984858 0.90380664 0.91019758 1.0 O O67 1 0.10015142 0.59619336 0.41019758 1.0 O O68 1 0.00320787 0.00320787 0.25077911 1.0 O O69 1 0.49679213 0.49679213 0.75077911 1.0 O O70 1 0.50320787 0.50320787 0.24922089 1.0 O O71 1 0.99679213 0.99679213 0.74922089 1.0 O O72 1 0.27037960 0.77037960 0.25000000 1.0 O O73 1 0.22962040 0.72962040 0.75000000 1.0