# generated using pymatgen data_Zr3P3Pd4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83391638 _cell_length_b 10.02958618 _cell_length_c 16.46148160 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3P3Pd4 _chemical_formula_sum 'Zr12 P12 Pd16' _cell_volume 632.98668079 _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 Zr Zr0 1 0.25000000 0.02413059 0.26057758 1.0 Zr Zr1 1 0.75000000 0.97586941 0.73942242 1.0 Zr Zr2 1 0.75000000 0.52413059 0.23942242 1.0 Zr Zr3 1 0.25000000 0.47586941 0.76057758 1.0 Zr Zr4 1 0.25000000 0.88315671 0.45148511 1.0 Zr Zr5 1 0.75000000 0.11684329 0.54851489 1.0 Zr Zr6 1 0.75000000 0.38315671 0.04851489 1.0 Zr Zr7 1 0.25000000 0.61684329 0.95148511 1.0 Zr Zr8 1 0.25000000 0.58916472 0.56070497 1.0 Zr Zr9 1 0.75000000 0.41083528 0.43929503 1.0 Zr Zr10 1 0.75000000 0.08916472 0.93929503 1.0 Zr Zr11 1 0.25000000 0.91083528 0.06070497 1.0 P P12 1 0.25000000 0.18054017 0.04529645 1.0 P P13 1 0.75000000 0.81945983 0.95470355 1.0 P P14 1 0.75000000 0.68054017 0.45470355 1.0 P P15 1 0.25000000 0.31945983 0.54529645 1.0 P P16 1 0.25000000 0.53737096 0.11418470 1.0 P P17 1 0.75000000 0.46262904 0.88581530 1.0 P P18 1 0.75000000 0.03737096 0.38581530 1.0 P P19 1 0.25000000 0.96262904 0.61418470 1.0 P P20 1 0.25000000 0.38935536 0.32256560 1.0 P P21 1 0.75000000 0.61064464 0.67743440 1.0 P P22 1 0.75000000 0.88935536 0.17743440 1.0 P P23 1 0.25000000 0.11064464 0.82256560 1.0 Pd Pd24 1 0.25000000 0.31119223 0.17614982 1.0 Pd Pd25 1 0.75000000 0.68880777 0.82385018 1.0 Pd Pd26 1 0.75000000 0.81119223 0.32385018 1.0 Pd Pd27 1 0.25000000 0.18880777 0.67614982 1.0 Pd Pd28 1 0.25000000 0.73510542 0.20637093 1.0 Pd Pd29 1 0.75000000 0.26489458 0.79362907 1.0 Pd Pd30 1 0.75000000 0.23510542 0.29362907 1.0 Pd Pd31 1 0.25000000 0.76489458 0.70637093 1.0 Pd Pd32 1 0.25000000 0.61728794 0.37161249 1.0 Pd Pd33 1 0.75000000 0.38271206 0.62838751 1.0 Pd Pd34 1 0.75000000 0.11728794 0.12838751 1.0 Pd Pd35 1 0.25000000 0.88271206 0.87161249 1.0 Pd Pd36 1 0.25000000 0.18282650 0.41898165 1.0 Pd Pd37 1 0.75000000 0.81717350 0.58101835 1.0 Pd Pd38 1 0.75000000 0.68282650 0.08101835 1.0 Pd Pd39 1 0.25000000 0.31717350 0.91898165 1.0