# generated using pymatgen data_CaNb4O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.19644400 _cell_length_b 10.44421700 _cell_length_c 13.30091900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNb4O8 _chemical_formula_sum 'Ca6 Nb24 O48' _cell_volume 999.71333593 _cell_formula_units_Z 6 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 Ca Ca0 1 0.50000000 0.00000000 0.50320900 1.0 Ca Ca1 1 0.00000000 0.50000000 0.74760700 1.0 Ca Ca2 1 0.00000000 0.50000000 0.01595300 1.0 Ca Ca3 1 0.50000000 0.00000000 0.98404700 1.0 Ca Ca4 1 0.00000000 0.50000000 0.49679100 1.0 Ca Ca5 1 0.50000000 0.00000000 0.25239300 1.0 Nb Nb6 1 0.22927400 0.21925200 0.62658300 1.0 Nb Nb7 1 0.22927400 0.78074800 0.62658300 1.0 Nb Nb8 1 0.00000000 0.00000000 0.72690300 1.0 Nb Nb9 1 0.72464000 0.28036700 0.87378500 1.0 Nb Nb10 1 0.27536000 0.28036700 0.87378500 1.0 Nb Nb11 1 0.50000000 0.50000000 0.97373100 1.0 Nb Nb12 1 0.22464000 0.21963300 0.12621500 1.0 Nb Nb13 1 0.22464000 0.78036700 0.12621500 1.0 Nb Nb14 1 0.00000000 0.00000000 0.22248900 1.0 Nb Nb15 1 0.50000000 0.50000000 0.27309700 1.0 Nb Nb16 1 0.27072600 0.71925200 0.37341700 1.0 Nb Nb17 1 0.72927400 0.71925200 0.37341700 1.0 Nb Nb18 1 0.72927400 0.28074800 0.37341700 1.0 Nb Nb19 1 0.27072600 0.28074800 0.37341700 1.0 Nb Nb20 1 0.50000000 0.50000000 0.47081600 1.0 Nb Nb21 1 0.00000000 0.00000000 0.52918400 1.0 Nb Nb22 1 0.77072600 0.21925200 0.62658300 1.0 Nb Nb23 1 0.77072600 0.78074800 0.62658300 1.0 Nb Nb24 1 0.50000000 0.50000000 0.77751100 1.0 Nb Nb25 1 0.27536000 0.71963300 0.87378500 1.0 Nb Nb26 1 0.72464000 0.71963300 0.87378500 1.0 Nb Nb27 1 0.00000000 0.00000000 0.02626900 1.0 Nb Nb28 1 0.77536000 0.21963300 0.12621500 1.0 Nb Nb29 1 0.77536000 0.78036700 0.12621500 1.0 O O30 1 0.00000000 0.67036600 0.12253100 1.0 O O31 1 0.19866200 0.86908200 0.26343900 1.0 O O32 1 0.00000000 0.66812600 0.37894000 1.0 O O33 1 0.19905200 0.86838700 0.48954900 1.0 O O34 1 0.50000000 0.16812600 0.62106000 1.0 O O35 1 0.00000000 0.66601700 0.62447300 1.0 O O36 1 0.69866200 0.36908200 0.73656100 1.0 O O37 1 0.18858300 0.13962300 0.76259300 1.0 O O38 1 0.18858300 0.86037700 0.76259300 1.0 O O39 1 0.50000000 0.17036600 0.87746900 1.0 O O40 1 0.00000000 0.65709400 0.87681400 1.0 O O41 1 0.19676000 0.13400500 0.98808600 1.0 O O42 1 0.19676000 0.86599500 0.98808600 1.0 O O43 1 0.30324000 0.36599500 0.01191400 1.0 O O44 1 0.69676000 0.36599500 0.01191400 1.0 O O45 1 0.50000000 0.15709400 0.12318600 1.0 O O46 1 0.31141700 0.63962300 0.23740700 1.0 O O47 1 0.68858300 0.63962300 0.23740700 1.0 O O48 1 0.31141700 0.36037700 0.23740700 1.0 O O49 1 0.68858300 0.36037700 0.23740700 1.0 O O50 1 0.80133800 0.86908200 0.26343900 1.0 O O51 1 0.19866200 0.13091800 0.26343900 1.0 O O52 1 0.50000000 0.83398300 0.37552700 1.0 O O53 1 0.50000000 0.16601700 0.37552700 1.0 O O54 1 0.80094800 0.86838700 0.48954900 1.0 O O55 1 0.19905200 0.13161300 0.48954900 1.0 O O56 1 0.30094800 0.63161300 0.51045100 1.0 O O57 1 0.69905200 0.63161300 0.51045100 1.0 O O58 1 0.30094800 0.36838700 0.51045100 1.0 O O59 1 0.69905200 0.36838700 0.51045100 1.0 O O60 1 0.50000000 0.83187400 0.62106000 1.0 O O61 1 0.30133800 0.63091800 0.73656100 1.0 O O62 1 0.69866200 0.63091800 0.73656100 1.0 O O63 1 0.81141700 0.13962300 0.76259300 1.0 O O64 1 0.30133800 0.36908200 0.73656100 1.0 O O65 1 0.81141700 0.86037700 0.76259300 1.0 O O66 1 0.00000000 0.34290600 0.87681400 1.0 O O67 1 0.50000000 0.82963400 0.87746900 1.0 O O68 1 0.80324000 0.13400500 0.98808600 1.0 O O69 1 0.80324000 0.86599500 0.98808600 1.0 O O70 1 0.30324000 0.63400500 0.01191400 1.0 O O71 1 0.69676000 0.63400500 0.01191400 1.0 O O72 1 0.00000000 0.32963400 0.12253100 1.0 O O73 1 0.50000000 0.84290600 0.12318600 1.0 O O74 1 0.80133800 0.13091800 0.26343900 1.0 O O75 1 0.00000000 0.33187400 0.37894000 1.0 O O76 1 0.80094800 0.13161300 0.48954900 1.0 O O77 1 0.00000000 0.33398300 0.62447300 1.0