# generated using pymatgen data_Nb16Tl16O53 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.20524997 _cell_length_b 13.20524997 _cell_length_c 13.20524997 _cell_angle_alpha 131.82098727 _cell_angle_beta 131.82098727 _cell_angle_gamma 70.51190539 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb16Tl16O53 _chemical_formula_sum 'Nb16 Tl16 O53' _cell_volume 1253.04680888 _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 Nb Nb0 1 0.56329500 0.81176500 0.50055100 1.0 Nb Nb1 1 0.31121500 0.06274400 0.49944900 1.0 Nb Nb2 1 0.06274400 0.31121500 0.49944900 1.0 Nb Nb3 1 0.81176500 0.56329500 0.50055100 1.0 Nb Nb4 1 0.93939300 0.93939300 0.25186700 1.0 Nb Nb5 1 0.68752600 0.68752600 0.74813300 1.0 Nb Nb6 1 0.18817500 0.18817500 0.75254300 1.0 Nb Nb7 1 0.43563300 0.43563300 0.24745700 1.0 Nb Nb8 1 0.56436700 0.81182500 0.00000000 1.0 Nb Nb9 1 0.81182500 0.56436700 0.00000000 1.0 Nb Nb10 1 0.31247400 0.06060700 0.00000000 1.0 Nb Nb11 1 0.06060700 0.31247400 0.00000000 1.0 Nb Nb12 1 0.18823500 0.68878500 0.75153000 1.0 Nb Nb13 1 0.68878500 0.18823500 0.75153000 1.0 Nb Nb14 1 0.43670500 0.93725600 0.24847000 1.0 Nb Nb15 1 0.93725600 0.43670500 0.24847000 1.0 Tl Tl16 1 0.56540200 0.31729000 0.00000000 1.0 Tl Tl17 1 0.06253100 0.81322900 0.00000000 1.0 Tl Tl18 1 0.81322900 0.06253100 0.00000000 1.0 Tl Tl19 1 0.31729000 0.56540200 0.00000000 1.0 Tl Tl20 1 0.92910600 0.43261200 0.73934100 1.0 Tl Tl21 1 0.18976600 0.69327100 0.26065900 1.0 Tl Tl22 1 0.69327100 0.18976600 0.26065900 1.0 Tl Tl23 1 0.43261200 0.92910600 0.73934100 1.0 Tl Tl24 1 0.56738800 0.30672900 0.49649400 1.0 Tl Tl25 1 0.07089400 0.81023400 0.50350600 1.0 Tl Tl26 1 0.30672900 0.56738800 0.49649400 1.0 Tl Tl27 1 0.81023400 0.07089400 0.50350600 1.0 Tl Tl28 1 0.43459800 0.43459800 0.75188800 1.0 Tl Tl29 1 0.18677100 0.18677100 0.24930100 1.0 Tl Tl30 1 0.68271000 0.68271000 0.24811200 1.0 Tl Tl31 1 0.93746900 0.93746900 0.75069900 1.0 O O32 1 0.91072100 0.41072100 0.50000000 1.0 O O33 1 0.41072100 0.91072100 0.50000000 1.0 O O34 1 0.62786300 0.81596800 0.69166800 1.0 O O35 1 0.81596800 0.62786300 0.69166800 1.0 O O36 1 0.44442500 0.62763100 0.32032100 1.0 O O37 1 0.64389000 0.12155800 0.00000000 1.0 O O38 1 0.93619400 0.12430000 0.30833200 1.0 O O39 1 0.30731100 0.12410400 0.67967900 1.0 O O40 1 0.62763100 0.44442500 0.32032100 1.0 O O41 1 0.12155800 0.64389000 0.00000000 1.0 O O42 1 0.12430000 0.93619400 0.30833200 1.0 O O43 1 0.12410400 0.30731100 0.67967900 1.0 O O44 1 0.85359100 0.85359100 0.00000000 1.0 O O45 1 0.34341900 0.34341900 0.00000000 1.0 O O46 1 0.53657200 0.53657200 0.50354600 1.0 O O47 1 0.03302600 0.03302600 0.49645400 1.0 O O48 1 0.43046600 0.25025200 0.18205400 1.0 O O49 1 0.75158800 0.56953400 0.81978600 1.0 O O50 1 0.56953400 0.75158800 0.81978600 1.0 O O51 1 0.06819800 0.24841200 0.81794600 1.0 O O52 1 0.74974800 0.93180200 0.18021400 1.0 O O53 1 0.93180200 0.74974800 0.18021400 1.0 O O54 1 0.25025200 0.43046600 0.18205400 1.0 O O55 1 0.24841200 0.06819800 0.81794600 1.0 O O56 1 0.96697400 0.46342800 0.00000000 1.0 O O57 1 0.46342800 0.96697400 0.00000000 1.0 O O58 1 0.14640900 0.14640900 0.00000000 1.0 O O59 1 0.65658100 0.65658100 0.00000000 1.0 O O60 1 0.18403200 0.87570000 0.81189400 1.0 O O61 1 0.69268900 0.37236900 0.81679300 1.0 O O62 1 0.35611000 0.35611000 0.47766800 1.0 O O63 1 0.55557500 0.87589600 0.18320700 1.0 O O64 1 0.87570000 0.18403200 0.81189400 1.0 O O65 1 0.37236900 0.69268900 0.81679300 1.0 O O66 1 0.87844200 0.87844200 0.52233200 1.0 O O67 1 0.87589600 0.55557500 0.18320700 1.0 O O68 1 0.37213700 0.06380600 0.18810600 1.0 O O69 1 0.06380600 0.37213700 0.18810600 1.0 O O70 1 0.08927900 0.58927900 0.50000000 1.0 O O71 1 0.58927900 0.08927900 0.50000000 1.0 O O72 1 0.78116500 0.27846400 0.00000000 1.0 O O73 1 0.27846400 0.78116500 0.00000000 1.0 O O74 1 0.50000000 0.18031500 0.68031500 1.0 O O75 1 0.00000000 0.70721000 0.70721000 1.0 O O76 1 0.70721000 0.00000000 0.70721000 1.0 O O77 1 0.29279000 0.00000000 0.29279000 1.0 O O78 1 0.18031500 0.50000000 0.68031500 1.0 O O79 1 0.50000000 0.81968500 0.31968500 1.0 O O80 1 0.00000000 0.00000000 0.00000000 1.0 O O81 1 0.81968500 0.50000000 0.31968500 1.0 O O82 1 0.00000000 0.29279000 0.29279000 1.0 O O83 1 0.72153600 0.72153600 0.50270100 1.0 O O84 1 0.21883500 0.21883500 0.49729900 1.0