# generated using pymatgen data_Ba13Nb14O42 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.25128700 _cell_length_b 10.14830092 _cell_length_c 11.71426119 _cell_angle_alpha 106.79892330 _cell_angle_beta 108.42926917 _cell_angle_gamma 89.97559299 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba13Nb14O42 _chemical_formula_sum 'Ba13 Nb14 O42' _cell_volume 993.84177677 _cell_formula_units_Z 1 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 0.85876400 0.71684400 0.14071100 1.0 Ba Ba1 1 0.42412200 0.85905500 0.07028700 1.0 Ba Ba2 1 0.42803500 0.85779800 0.57199300 1.0 Ba Ba3 1 0.85925300 0.71798800 0.64773600 1.0 Ba Ba4 1 0.71366000 0.42764800 0.28487600 1.0 Ba Ba5 1 0.28483600 0.57114500 0.21342400 1.0 Ba Ba6 1 0.71516400 0.42885500 0.78657600 1.0 Ba Ba7 1 0.28634000 0.57235200 0.71512400 1.0 Ba Ba8 1 0.14074700 0.28201200 0.35226400 1.0 Ba Ba9 1 0.57196500 0.14220200 0.42800700 1.0 Ba Ba10 1 0.00000000 0.00000000 0.50000000 1.0 Ba Ba11 1 0.14123600 0.28315600 0.85928900 1.0 Ba Ba12 1 0.57587800 0.14094500 0.92971300 1.0 Nb Nb13 1 0.21124200 0.92948000 0.28182300 1.0 Nb Nb14 1 0.64273500 0.78661400 0.35740700 1.0 Nb Nb15 1 0.92977800 0.35276500 0.07028500 1.0 Nb Nb16 1 0.07112500 0.64293900 0.42833800 1.0 Nb Nb17 1 0.92887500 0.35706100 0.57166200 1.0 Nb Nb18 1 0.78815300 0.07053500 0.21131000 1.0 Nb Nb19 1 0.35303200 0.21129100 0.14094200 1.0 Nb Nb20 1 0.21184700 0.92946500 0.78869000 1.0 Nb Nb21 1 0.50000000 0.50000000 0.50000000 1.0 Nb Nb22 1 0.64696800 0.78870900 0.85905800 1.0 Nb Nb23 1 0.35726500 0.21338600 0.64259300 1.0 Nb Nb24 1 0.07022200 0.64723500 0.92971500 1.0 Nb Nb25 1 0.50000000 0.50000000 0.00000000 1.0 Nb Nb26 1 0.78875800 0.07052000 0.71817700 1.0 O O27 1 0.71001800 0.92766000 0.03608800 1.0 O O28 1 0.71445400 0.92849700 0.28561400 1.0 O O29 1 0.85709000 0.71467100 0.39283400 1.0 O O30 1 0.42862900 0.85751400 0.32117400 1.0 O O31 1 0.71391600 0.42833000 0.03553600 1.0 O O32 1 0.71427600 0.92844200 0.53586900 1.0 O O33 1 0.00029100 0.49986900 0.25023700 1.0 O O34 1 0.57130300 0.64278700 0.17857800 1.0 O O35 1 0.14470200 0.78244600 0.10860400 1.0 O O36 1 0.14235200 0.78581500 0.35682300 1.0 O O37 1 0.42847500 0.35729400 0.07127300 1.0 O O38 1 0.71051600 0.92756900 0.78287900 1.0 O O39 1 0.00000000 0.50000000 0.50000000 1.0 O O40 1 0.57155000 0.64311600 0.42863300 1.0 O O41 1 0.85514700 0.21749500 0.14493200 1.0 O O42 1 0.71421200 0.42847300 0.53579900 1.0 O O43 1 0.57115300 0.14255100 0.17813400 1.0 O O44 1 0.85483700 0.71031700 0.89148700 1.0 O O45 1 0.14273000 0.78544500 0.60720300 1.0 O O46 1 0.99970900 0.00007300 0.25336500 1.0 O O47 1 0.85727000 0.21455500 0.39279700 1.0 O O48 1 0.14516300 0.28968300 0.10851300 1.0 O O49 1 0.28578800 0.57152700 0.46420100 1.0 O O50 1 0.42844600 0.35701800 0.32161400 1.0 O O51 1 0.99970900 0.50013100 0.74976300 1.0 O O52 1 0.42884700 0.85744900 0.82186600 1.0 O O53 1 0.57155400 0.64298200 0.67838600 1.0 O O54 1 0.28948400 0.07243100 0.21712100 1.0 O O55 1 0.85764800 0.21418500 0.64317700 1.0 O O56 1 0.14485300 0.78250500 0.85506800 1.0 O O57 1 0.00000000 0.50000000 0.00000000 1.0 O O58 1 0.42845000 0.35688400 0.57136700 1.0 O O59 1 0.57152500 0.64270600 0.92872700 1.0 O O60 1 0.28608400 0.57167000 0.96446400 1.0 O O61 1 0.14291000 0.28532900 0.60716600 1.0 O O62 1 0.00029100 0.99992700 0.74663500 1.0 O O63 1 0.57137100 0.14248600 0.67882600 1.0 O O64 1 0.42869700 0.35721300 0.82142200 1.0 O O65 1 0.85529800 0.21755400 0.89139600 1.0 O O66 1 0.28572400 0.07155800 0.46413100 1.0 O O67 1 0.28554600 0.07150300 0.71438600 1.0 O O68 1 0.28998200 0.07234000 0.96391200 1.0