# generated using pymatgen data_TaBr5N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.49846000 _cell_length_b 7.49846000 _cell_length_c 19.96644500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBr5N2 _chemical_formula_sum 'Ta4 Br20 N8' _cell_volume 1122.65135372 _cell_formula_units_Z 4 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 Ta Ta0 1 0.50000000 0.50000000 0.40520500 1.0 Ta Ta1 1 0.00000000 0.00000000 0.90520500 1.0 Ta Ta2 1 0.50000000 0.50000000 0.59479500 1.0 Ta Ta3 1 0.00000000 0.00000000 0.09479500 1.0 Br Br4 1 0.78091000 0.68360300 0.39254700 1.0 Br Br5 1 0.21909000 0.31639700 0.39254700 1.0 Br Br6 1 0.71909000 0.18360300 0.89254700 1.0 Br Br7 1 0.28091000 0.81639700 0.89254700 1.0 Br Br8 1 0.68360300 0.21909000 0.39254700 1.0 Br Br9 1 0.31639700 0.78091000 0.39254700 1.0 Br Br10 1 0.18360300 0.28091000 0.89254700 1.0 Br Br11 1 0.81639700 0.71909000 0.89254700 1.0 Br Br12 1 0.21909000 0.31639700 0.60745300 1.0 Br Br13 1 0.78091000 0.68360300 0.60745300 1.0 Br Br14 1 0.28091000 0.81639700 0.10745300 1.0 Br Br15 1 0.71909000 0.18360300 0.10745300 1.0 Br Br16 1 0.31639700 0.78091000 0.60745300 1.0 Br Br17 1 0.68360300 0.21909000 0.60745300 1.0 Br Br18 1 0.81639700 0.71909000 0.10745300 1.0 Br Br19 1 0.18360300 0.28091000 0.10745300 1.0 Br Br20 1 0.50000000 0.50000000 0.26683100 1.0 Br Br21 1 0.00000000 0.00000000 0.76683100 1.0 Br Br22 1 0.50000000 0.50000000 0.73316900 1.0 Br Br23 1 0.00000000 0.00000000 0.23316900 1.0 N N24 1 0.50000000 0.50000000 0.00000000 1.0 N N25 1 0.00000000 0.00000000 0.50000000 1.0 N N26 1 0.00000000 0.50000000 0.25000000 1.0 N N27 1 0.50000000 0.00000000 0.75000000 1.0 N N28 1 0.50000000 0.00000000 0.25000000 1.0 N N29 1 0.00000000 0.50000000 0.75000000 1.0 N N30 1 0.50000000 0.50000000 0.50000000 1.0 N N31 1 0.00000000 0.00000000 0.00000000 1.0