# generated using pymatgen data_NpPS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.29607871 _cell_length_b 12.29607871 _cell_length_c 12.29607871 _cell_angle_alpha 126.99673464 _cell_angle_beta 126.99673464 _cell_angle_gamma 78.25601234 _symmetry_Int_Tables_number 1 _chemical_formula_structural NpPS4 _chemical_formula_sum 'Np8 P8 S32' _cell_volume 1148.62826620 _cell_formula_units_Z 8 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 Np Np0 1 0.75000000 0.75000000 0.00000000 1.0 Np Np1 1 0.25000000 0.25000000 0.00000000 1.0 Np Np2 1 0.00000000 0.50000000 0.50000000 1.0 Np Np3 1 0.50000000 0.00000000 0.50000000 1.0 Np Np4 1 0.50000000 0.50000000 0.00000000 1.0 Np Np5 1 0.00000000 0.00000000 0.00000000 1.0 Np Np6 1 0.75000000 0.25000000 0.50000000 1.0 Np Np7 1 0.25000000 0.75000000 0.50000000 1.0 P P8 1 0.66169000 0.37500000 0.78669000 1.0 P P9 1 0.16169000 0.37500000 0.28669000 1.0 P P10 1 0.62500000 0.41169000 0.28669000 1.0 P P11 1 0.12500000 0.83831000 0.21331000 1.0 P P12 1 0.08831000 0.87500000 0.71331000 1.0 P P13 1 0.58831000 0.87500000 0.21331000 1.0 P P14 1 0.62500000 0.91169000 0.78669000 1.0 P P15 1 0.12500000 0.33831000 0.71331000 1.0 S S16 1 0.21123100 0.03065900 0.31275400 1.0 S S17 1 0.71123100 0.39847700 0.18057200 1.0 S S18 1 0.28065900 0.96123100 0.81275400 1.0 S S19 1 0.78065900 0.96790500 0.31942800 1.0 S S20 1 0.53876900 0.21934100 0.18724600 1.0 S S21 1 0.03876900 0.85152300 0.31942800 1.0 S S22 1 0.46934100 0.28876900 0.68724600 1.0 S S23 1 0.96934100 0.28209500 0.18057200 1.0 S S24 1 0.21790500 0.53065900 0.81942800 1.0 S S25 1 0.71790500 0.89847700 0.68724600 1.0 S S26 1 0.64847700 0.46123100 0.68057200 1.0 S S27 1 0.14847700 0.46790500 0.18724600 1.0 S S28 1 0.53209500 0.71934100 0.68057200 1.0 S S29 1 0.03209500 0.35152300 0.81275400 1.0 S S30 1 0.10152300 0.78876900 0.81942800 1.0 S S31 1 0.60152300 0.78209500 0.31275400 1.0 S S32 1 0.96248900 0.73839700 0.95579600 1.0 S S33 1 0.46248900 0.50669300 0.22409200 1.0 S S34 1 0.98839700 0.71248900 0.45579600 1.0 S S35 1 0.48839700 0.03260100 0.27590800 1.0 S S36 1 0.78751100 0.51160300 0.54420400 1.0 S S37 1 0.28751100 0.74330700 0.27590800 1.0 S S38 1 0.76160300 0.53751100 0.04420400 1.0 S S39 1 0.26160300 0.21739900 0.22409200 1.0 S S40 1 0.28260100 0.23839700 0.77590800 1.0 S S41 1 0.78260100 0.00669300 0.04420400 1.0 S S42 1 0.75669300 0.21248900 0.72409200 1.0 S S43 1 0.25669300 0.53260100 0.54420400 1.0 S S44 1 0.46739900 0.01160300 0.72409200 1.0 S S45 1 0.96739900 0.24330700 0.45579600 1.0 S S46 1 0.99330700 0.03751100 0.77590800 1.0 S S47 1 0.49330700 0.71739900 0.95579600 1.0