# generated using pymatgen data_Ba4Nb25O40 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15292300 _cell_length_b 6.70395300 _cell_length_c 33.53997399 _cell_angle_alpha 89.89911727 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Nb25O40 _chemical_formula_sum 'Ba4 Nb25 O40' _cell_volume 933.78498868 _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 0.00000000 0.00061800 0.80116600 1.0 Ba Ba1 1 0.00000000 0.00019200 0.60010300 1.0 Ba Ba2 1 0.00000000 0.99980800 0.39989700 1.0 Ba Ba3 1 0.00000000 0.99938200 0.19883400 1.0 Nb Nb4 1 0.00000000 0.50006100 0.69994500 1.0 Nb Nb5 1 0.00000000 0.50000000 0.50000000 1.0 Nb Nb6 1 0.00000000 0.49993900 0.30005500 1.0 Nb Nb7 1 0.00000000 0.49873100 0.09961500 1.0 Nb Nb8 1 0.00000000 0.50126900 0.90038500 1.0 Nb Nb9 1 0.50000000 0.21125000 0.71969000 1.0 Nb Nb10 1 0.50000000 0.21149400 0.51940700 1.0 Nb Nb11 1 0.50000000 0.21110200 0.31939900 1.0 Nb Nb12 1 0.50000000 0.20875900 0.11995900 1.0 Nb Nb13 1 0.50000000 0.20467300 0.92376200 1.0 Nb Nb14 1 0.50000000 0.78889800 0.68060100 1.0 Nb Nb15 1 0.50000000 0.78850600 0.48059300 1.0 Nb Nb16 1 0.50000000 0.78875000 0.28031000 1.0 Nb Nb17 1 0.50000000 0.79532700 0.07623800 1.0 Nb Nb18 1 0.50000000 0.79124100 0.88004100 1.0 Nb Nb19 1 0.50000000 0.59685900 0.75819500 1.0 Nb Nb20 1 0.50000000 0.59758200 0.55780400 1.0 Nb Nb21 1 0.50000000 0.59721300 0.35775600 1.0 Nb Nb22 1 0.50000000 0.60124500 0.15708600 1.0 Nb Nb23 1 0.50000000 0.61685700 0.96012000 1.0 Nb Nb24 1 0.50000000 0.40278700 0.64224400 1.0 Nb Nb25 1 0.50000000 0.40241800 0.44219600 1.0 Nb Nb26 1 0.50000000 0.40314100 0.24180500 1.0 Nb Nb27 1 0.50000000 0.38314300 0.03988000 1.0 Nb Nb28 1 0.50000000 0.39875500 0.84291400 1.0 O O29 1 0.50000000 0.29919900 0.78006700 1.0 O O30 1 0.50000000 0.29986900 0.57994900 1.0 O O31 1 0.50000000 0.29970700 0.38005300 1.0 O O32 1 0.50000000 0.30282500 0.18040100 1.0 O O33 1 0.50000000 0.30908100 0.97899000 1.0 O O34 1 0.50000000 0.70029300 0.61994700 1.0 O O35 1 0.50000000 0.70013100 0.42005100 1.0 O O36 1 0.50000000 0.70080100 0.21993300 1.0 O O37 1 0.50000000 0.69091900 0.02101000 1.0 O O38 1 0.50000000 0.69717500 0.81959900 1.0 O O39 1 0.50000000 0.89961600 0.73990300 1.0 O O40 1 0.50000000 0.90027000 0.54001400 1.0 O O41 1 0.50000000 0.89974400 0.34002400 1.0 O O42 1 0.50000000 0.89855000 0.13956800 1.0 O O43 1 0.50000000 0.90021500 0.93817600 1.0 O O44 1 0.50000000 0.10025600 0.65997600 1.0 O O45 1 0.50000000 0.09973000 0.45998600 1.0 O O46 1 0.50000000 0.10038400 0.26009700 1.0 O O47 1 0.50000000 0.09978500 0.06182400 1.0 O O48 1 0.50000000 0.10145000 0.86043200 1.0 O O49 1 0.00000000 0.20372500 0.72204400 1.0 O O50 1 0.00000000 0.20371200 0.52216300 1.0 O O51 1 0.00000000 0.20369200 0.32224700 1.0 O O52 1 0.00000000 0.20476000 0.12313100 1.0 O O53 1 0.00000000 0.20506000 0.92096000 1.0 O O54 1 0.00000000 0.79630800 0.67775300 1.0 O O55 1 0.00000000 0.79628800 0.47783700 1.0 O O56 1 0.00000000 0.79627500 0.27795600 1.0 O O57 1 0.00000000 0.79494000 0.07904000 1.0 O O58 1 0.00000000 0.79524000 0.87686900 1.0 O O59 1 0.00000000 0.61070000 0.75919100 1.0 O O60 1 0.00000000 0.61063100 0.55928800 1.0 O O61 1 0.00000000 0.61054300 0.35935600 1.0 O O62 1 0.00000000 0.61123600 0.15906000 1.0 O O63 1 0.00000000 0.60798700 0.95912400 1.0 O O64 1 0.00000000 0.38945700 0.64064400 1.0 O O65 1 0.00000000 0.38936900 0.44071200 1.0 O O66 1 0.00000000 0.38930000 0.24080900 1.0 O O67 1 0.00000000 0.39201300 0.04087600 1.0 O O68 1 0.00000000 0.38876400 0.84094000 1.0