# generated using pymatgen data_Nb24I35Br9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.51418400 _cell_length_b 13.63899023 _cell_length_c 15.37704491 _cell_angle_alpha 90.52955523 _cell_angle_beta 90.08625085 _cell_angle_gamma 90.44708753 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb24I35Br9 _chemical_formula_sum 'Nb24 I35 Br9' _cell_volume 2414.65981272 _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 0.92327600 0.62068700 0.55142900 1.0 Nb Nb1 1 0.92176300 0.11874900 0.94712300 1.0 Nb Nb2 1 0.89246700 0.52500600 0.39633900 1.0 Nb Nb3 1 0.89791200 0.01910800 0.10583600 1.0 Nb Nb4 1 0.86929100 0.91422100 0.94674800 1.0 Nb Nb5 1 0.87242500 0.41517700 0.55057100 1.0 Nb Nb6 1 0.63008700 0.41527100 0.94760600 1.0 Nb Nb7 1 0.63244100 0.90725400 0.54872100 1.0 Nb Nb8 1 0.60049500 0.52192000 0.10595700 1.0 Nb Nb9 1 0.60377100 0.01725600 0.39782900 1.0 Nb Nb10 1 0.57867000 0.12311600 0.54920100 1.0 Nb Nb11 1 0.57807800 0.61930300 0.94649500 1.0 Nb Nb12 1 0.43035500 0.38010400 0.05130600 1.0 Nb Nb13 1 0.42467100 0.87283400 0.45299200 1.0 Nb Nb14 1 0.39577600 0.97590600 0.60476100 1.0 Nb Nb15 1 0.40527900 0.47907900 0.89127000 1.0 Nb Nb16 1 0.37349000 0.08238100 0.45303100 1.0 Nb Nb17 1 0.37589500 0.58311700 0.04945600 1.0 Nb Nb18 1 0.12680900 0.58486900 0.45075400 1.0 Nb Nb19 1 0.12308300 0.08316100 0.04944200 1.0 Nb Nb20 1 0.09414500 0.97986400 0.89055000 1.0 Nb Nb21 1 0.09805200 0.48269600 0.60826900 1.0 Nb Nb22 1 0.06837500 0.87951200 0.04980200 1.0 Nb Nb23 1 0.07372900 0.38115500 0.45092700 1.0 I I24 1 0.96566100 0.72713300 0.39002000 1.0 I I25 1 0.95997300 0.22574600 0.11002000 1.0 I I26 1 0.90323200 0.51859800 0.71811000 1.0 I I27 1 0.89939900 0.01638100 0.78099200 1.0 I I28 1 0.85222100 0.31651800 0.38306400 1.0 I I29 1 0.84661100 0.81284200 0.11278400 1.0 I I30 1 0.80650500 0.05111300 0.50361600 1.0 I I31 1 0.80639600 0.55453000 0.99907600 1.0 I I32 1 0.69316700 0.05166600 0.99997600 1.0 I I33 1 0.69272600 0.55033900 0.50609400 1.0 I I34 1 0.65204900 0.31611800 0.11445500 1.0 I I35 1 0.64546700 0.80977100 0.38420400 1.0 I I36 1 0.60006700 0.51582300 0.78124100 1.0 I I37 1 0.59506300 0.01482800 0.71075800 1.0 I I38 1 0.53864000 0.22248000 0.38877200 1.0 I I39 1 0.53856700 0.72801000 0.10825600 1.0 I I40 1 0.46455700 0.27216300 0.88841400 1.0 I I41 1 0.46391300 0.77022900 0.61276600 1.0 I I42 1 0.40391200 0.48401300 0.21625700 1.0 I I43 1 0.40575100 0.97615600 0.28848500 1.0 I I44 1 0.35517200 0.68517800 0.88450700 1.0 I I45 1 0.35641900 0.18472800 0.61638100 1.0 I I46 1 0.32104200 0.20026100 0.12372900 1.0 I I47 1 0.30244100 0.44784900 0.50122600 1.0 I I48 1 0.29765500 0.94378400 0.99671000 1.0 I I49 1 0.19579100 0.94253700 0.49820000 1.0 I I50 1 0.20128900 0.44164900 0.99830000 1.0 I I51 1 0.17794000 0.70076500 0.12273300 1.0 I I52 1 0.17989100 0.20278600 0.37718700 1.0 I I53 1 0.14548300 0.18653600 0.88466900 1.0 I I54 1 0.14621600 0.68924300 0.61599200 1.0 I I55 1 0.09358300 0.98135000 0.21510300 1.0 I I56 1 0.08809900 0.48135700 0.28511600 1.0 I I57 1 0.03494800 0.77269400 0.88651500 1.0 I I58 1 0.03784700 0.27552000 0.61257200 1.0 Br Br59 1 0.81131300 0.29000200 0.88429800 1.0 Br Br60 1 0.81229300 0.79049900 0.61402700 1.0 Br Br61 1 0.74742400 0.05417200 0.25081500 1.0 Br Br62 1 0.74774700 0.56284600 0.25075800 1.0 Br Br63 1 0.68914400 0.79081500 0.88135600 1.0 Br Br64 1 0.68906200 0.29211100 0.61381700 1.0 Br Br65 1 0.31059000 0.70373100 0.38508600 1.0 Br Br66 1 0.24922500 0.94511700 0.74830300 1.0 Br Br67 1 0.25377600 0.44596500 0.74902600 1.0