# generated using pymatgen data_TaBr5N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.83870881 _cell_length_b 7.83870881 _cell_length_c 13.75597735 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 89.99793774 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBr5N2 _chemical_formula_sum 'Ta4 Br20 N8' _cell_volume 845.24092248 _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 0.36560695 1.0 Ta Ta1 1 0.00000000 -0.00000000 0.86560695 1.0 Ta Ta2 1 0.50000000 0.50000000 0.63439305 1.0 Ta Ta3 1 0.00000000 -0.00000000 0.13439305 1.0 Br Br4 1 0.80980757 0.60003145 0.36581077 1.0 Br Br5 1 0.19019243 0.39996855 0.36581077 1.0 Br Br6 1 0.69024017 0.10006769 0.86579737 1.0 Br Br7 1 0.30975983 0.89993231 0.86579737 1.0 Br Br8 1 0.60006769 0.19024017 0.36579737 1.0 Br Br9 1 0.39993231 0.80975983 0.36579737 1.0 Br Br10 1 0.10003145 0.30980757 0.86581077 1.0 Br Br11 1 0.89996855 0.69019243 0.86581077 1.0 Br Br12 1 0.19019243 0.39996855 0.63418923 1.0 Br Br13 1 0.80980757 0.60003145 0.63418923 1.0 Br Br14 1 0.30975983 0.89993231 0.13420263 1.0 Br Br15 1 0.69024017 0.10006769 0.13420263 1.0 Br Br16 1 0.39993231 0.80975983 0.63420263 1.0 Br Br17 1 0.60006769 0.19024017 0.63420263 1.0 Br Br18 1 0.89996855 0.69019243 0.13418923 1.0 Br Br19 1 0.10003145 0.30980757 0.13418923 1.0 Br Br20 1 0.50000000 0.50000000 0.16236013 1.0 Br Br21 1 0.00000000 -0.00000000 0.66236013 1.0 Br Br22 1 0.50000000 0.50000000 0.83763987 1.0 Br Br23 1 0.00000000 -0.00000000 0.33763987 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