# generated using pymatgen data_Ba5Ca2Nb3O15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.50660157 _cell_length_b 10.50660157 _cell_length_c 10.50660157 _cell_angle_alpha 99.47643681 _cell_angle_beta 99.47643681 _cell_angle_gamma 132.12235369 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5Ca2Nb3O15 _chemical_formula_sum 'Ba10 Ca4 Nb6 O30' _cell_volume 786.24830064 _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 0.75000000 0.25000000 0.50000000 1.0 Ba Ba1 1 0.55677200 0.65559800 0.70274700 1.0 Ba Ba2 1 0.95285100 0.85402500 0.29725300 1.0 Ba Ba3 1 0.14597500 0.44322800 0.09882600 1.0 Ba Ba4 1 0.34440200 0.04714900 0.90117400 1.0 Ba Ba5 1 0.85402500 0.55677200 0.90117400 1.0 Ba Ba6 1 0.65559800 0.95285100 0.09882600 1.0 Ba Ba7 1 0.04714900 0.14597500 0.70274700 1.0 Ba Ba8 1 0.25000000 0.75000000 0.50000000 1.0 Ba Ba9 1 0.44322800 0.34440200 0.29725300 1.0 Ca Ca10 1 0.39843200 0.20168600 0.60011800 1.0 Ca Ca11 1 0.79831400 0.39843200 0.19674500 1.0 Ca Ca12 1 0.20168600 0.60156800 0.80325500 1.0 Ca Ca13 1 0.60156800 0.79831400 0.39988200 1.0 Nb Nb14 1 0.30642000 0.89842600 0.20484600 1.0 Nb Nb15 1 0.10157400 0.30642000 0.40799400 1.0 Nb Nb16 1 0.50000000 0.50000000 0.00000000 1.0 Nb Nb17 1 0.69358000 0.10157400 0.79515400 1.0 Nb Nb18 1 0.89842600 0.69358000 0.59200600 1.0 Nb Nb19 1 0.00000000 0.00000000 0.00000000 1.0 O O20 1 0.52538100 0.13562600 0.19520800 1.0 O O21 1 0.33017300 0.52538100 0.38975500 1.0 O O22 1 0.75391800 0.75391800 0.00000000 1.0 O O23 1 0.94041800 0.33017300 0.80479200 1.0 O O24 1 0.13562600 0.94041800 0.61024500 1.0 O O25 1 0.24697300 0.76354100 0.01051500 1.0 O O26 1 0.04691500 0.14153300 0.18844800 1.0 O O27 1 0.45341600 0.36157700 0.81499400 1.0 O O28 1 0.65872700 0.95810700 0.61683400 1.0 O O29 1 0.85523500 0.55931200 0.41454700 1.0 O O30 1 0.14153300 0.95308500 0.09461800 1.0 O O31 1 0.95810700 0.34127300 0.29938000 1.0 O O32 1 0.36157700 0.54658400 0.90816100 1.0 O O33 1 0.55931200 0.14476500 0.70407700 1.0 O O34 1 0.76354100 0.75302700 0.51656800 1.0 O O35 1 0.05958200 0.66982700 0.19520800 1.0 O O36 1 0.86437400 0.05958200 0.38975500 1.0 O O37 1 0.24608200 0.24608200 0.00000000 1.0 O O38 1 0.47461900 0.86437400 0.80479200 1.0 O O39 1 0.66982700 0.47461900 0.61024500 1.0 O O40 1 0.34127300 0.04189300 0.38316600 1.0 O O41 1 0.14476500 0.44068800 0.58545300 1.0 O O42 1 0.54658400 0.63842300 0.18500600 1.0 O O43 1 0.75302700 0.23645900 0.98948500 1.0 O O44 1 0.95308500 0.85846700 0.81155200 1.0 O O45 1 0.44068800 0.85523500 0.29592300 1.0 O O46 1 0.23645900 0.24697300 0.48343200 1.0 O O47 1 0.63842300 0.45341600 0.09183900 1.0 O O48 1 0.85846700 0.04691500 0.90538200 1.0 O O49 1 0.04189300 0.65872700 0.70062000 1.0