# generated using pymatgen data_Na3Nb12O31 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95776000 _cell_length_b 17.98338263 _cell_length_c 17.89580864 _cell_angle_alpha 89.96952437 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Nb12O31 _chemical_formula_sum 'Na6 Nb24 O62' _cell_volume 1273.71453688 _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 Na Na0 1 0.53821900 0.57663600 0.26042200 1.0 Na Na1 1 0.53821900 0.42336400 0.73957800 1.0 Na Na2 1 0.53649900 0.73618800 0.56589500 1.0 Na Na3 1 0.53649900 0.26381200 0.43410500 1.0 Na Na4 1 0.57828900 0.00000000 0.50000000 1.0 Na Na5 1 0.57562300 0.50000000 0.00000000 1.0 Nb Nb6 1 0.06175700 0.63060100 0.07017400 1.0 Nb Nb7 1 0.06175700 0.36939900 0.92982600 1.0 Nb Nb8 1 0.09379100 0.93231300 0.63149200 1.0 Nb Nb9 1 0.09379100 0.06768700 0.36850800 1.0 Nb Nb10 1 0.12015000 0.73696800 0.24841400 1.0 Nb Nb11 1 0.12015000 0.26303200 0.75158600 1.0 Nb Nb12 1 0.09934100 0.75148900 0.73800400 1.0 Nb Nb13 1 0.09934100 0.24851100 0.26199600 1.0 Nb Nb14 1 0.03300700 0.92369800 0.24984700 1.0 Nb Nb15 1 0.03300700 0.07630200 0.75015300 1.0 Nb Nb16 1 0.03746600 0.74891900 0.92494900 1.0 Nb Nb17 1 0.03746600 0.25108100 0.07505100 1.0 Nb Nb18 1 0.03126300 0.85960800 0.06996000 1.0 Nb Nb19 1 0.03126300 0.14039200 0.93004000 1.0 Nb Nb20 1 0.03093000 0.93023400 0.86035800 1.0 Nb Nb21 1 0.03093000 0.06976600 0.13964200 1.0 Nb Nb22 1 0.10170300 0.85251300 0.43142100 1.0 Nb Nb23 1 0.10170300 0.14748700 0.56857900 1.0 Nb Nb24 1 0.10096000 0.56808500 0.85372900 1.0 Nb Nb25 1 0.10096000 0.43191500 0.14627100 1.0 Nb Nb26 1 0.04596800 0.63986800 0.43921800 1.0 Nb Nb27 1 0.04596800 0.36013200 0.56078200 1.0 Nb Nb28 1 0.05657500 0.55980400 0.63978300 1.0 Nb Nb29 1 0.05657500 0.44019600 0.36021700 1.0 O O30 1 0.06585800 0.95830200 0.36326300 1.0 O O31 1 0.06585800 0.04169800 0.63673700 1.0 O O32 1 0.07594500 0.63928100 0.95648700 1.0 O O33 1 0.07594500 0.36071900 0.04351300 1.0 O O34 1 0.08259400 0.75650600 0.47340000 1.0 O O35 1 0.08259400 0.24349400 0.52660000 1.0 O O36 1 0.09051900 0.52743800 0.75657700 1.0 O O37 1 0.09051900 0.47256200 0.24342300 1.0 O O38 1 0.57383200 0.92556200 0.24786600 1.0 O O39 1 0.57383200 0.07443800 0.75213400 1.0 O O40 1 0.57717600 0.75382900 0.92076300 1.0 O O41 1 0.57717600 0.24617100 0.07923700 1.0 O O42 1 0.06770400 0.75075500 0.04370800 1.0 O O43 1 0.06770400 0.24924500 0.95629200 1.0 O O44 1 0.06778300 0.95766100 0.75168900 1.0 O O45 1 0.06778300 0.04233900 0.24831100 1.0 O O46 1 0.06938700 0.82870100 0.32121100 1.0 O O47 1 0.06938700 0.17129900 0.67878900 1.0 O O48 1 0.07120400 0.68045400 0.82611000 1.0 O O49 1 0.07120400 0.31954600 0.17389000 1.0 O O50 1 0.07763000 0.52198800 0.08024800 1.0 O O51 1 0.07763000 0.47801200 0.91975200 1.0 O O52 1 0.06920200 0.92001000 0.52416400 1.0 O O53 1 0.06920200 0.07999000 0.47583600 1.0 O O54 1 0.58161300 0.65181900 0.44601300 1.0 O O55 1 0.58161300 0.34818100 0.55398700 1.0 O O56 1 0.59158000 0.55961000 0.65224000 1.0 O O57 1 0.59158000 0.44039000 0.34776000 1.0 O O58 1 0.57728400 0.62600600 0.06480500 1.0 O O59 1 0.57728400 0.37399400 0.93519500 1.0 O O60 1 0.56748800 0.92709500 0.63126600 1.0 O O61 1 0.56748800 0.07290500 0.36873400 1.0 O O62 1 0.09363100 0.54133800 0.39566500 1.0 O O63 1 0.09363100 0.45866200 0.60433500 1.0 O O64 1 0.09256400 0.60724700 0.54333500 1.0 O O65 1 0.09256400 0.39275300 0.45666400 1.0 O O66 1 0.07144000 0.95989200 0.12946000 1.0 O O67 1 0.07144000 0.04010800 0.87054000 1.0 O O68 1 0.07422200 0.86785400 0.95877600 1.0 O O69 1 0.07422200 0.13214600 0.04122400 1.0 O O70 1 0.57398200 0.86402400 0.43611500 1.0 O O71 1 0.57398200 0.13597600 0.56388500 1.0 O O72 1 0.57804300 0.56790400 0.86346800 1.0 O O73 1 0.57804300 0.43209600 0.13653200 1.0 O O74 1 0.08258000 0.67282300 0.33276800 1.0 O O75 1 0.08258000 0.32717700 0.66723200 1.0 O O76 1 0.11781300 0.66994900 0.67469600 1.0 O O77 1 0.11781300 0.33005100 0.32530400 1.0 O O78 1 0.57221200 0.87202300 0.06724100 1.0 O O79 1 0.57221200 0.12797700 0.93275900 1.0 O O80 1 0.57105200 0.93070200 0.87132700 1.0 O O81 1 0.57105200 0.06929800 0.12867300 1.0 O O82 1 0.07157200 0.82965900 0.18045200 1.0 O O83 1 0.07157200 0.17034100 0.81954800 1.0 O O84 1 0.07311800 0.81977300 0.82572500 1.0 O O85 1 0.07311800 0.18022700 0.17427500 1.0 O O86 1 0.07521700 0.65480900 0.17560700 1.0 O O87 1 0.07521700 0.34519100 0.82439300 1.0 O O88 1 0.06149600 0.82336100 0.66166400 1.0 O O89 1 0.06149600 0.17663900 0.33833600 1.0 O O90 1 0.58327900 0.73597300 0.24236300 1.0 O O91 1 0.58327900 0.26402700 0.75763700 1.0