# generated using pymatgen data_Ca5(PPd)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08651006 _cell_length_b 8.23049942 _cell_length_c 19.08767305 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca5(PPd)6 _chemical_formula_sum 'Ca10 P12 Pd12' _cell_volume 641.99515190 _cell_formula_units_Z 2 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 Ca Ca0 1 0.50000000 0.99172623 0.68230468 1.0 Ca Ca1 1 0.00000000 0.00166983 0.12965802 1.0 Ca Ca2 1 0.50000000 0.49172623 0.31769532 1.0 Ca Ca3 1 0.50000000 0.50827377 0.68230468 1.0 Ca Ca4 1 0.00000000 0.99833017 0.87034198 1.0 Ca Ca5 1 0.50000000 0.00827377 0.31769532 1.0 Ca Ca6 1 0.00000000 -0.00000000 0.50000000 1.0 Ca Ca7 1 -0.00000000 0.49833017 0.12965802 1.0 Ca Ca8 1 -0.00000000 0.50166983 0.87034198 1.0 Ca Ca9 1 -0.00000000 0.50000000 0.50000000 1.0 P P10 1 0.50000000 0.75000000 0.55790510 1.0 P P11 1 -0.00000000 0.75000000 0.25769482 1.0 P P12 1 0.00000000 0.25000000 0.74230518 1.0 P P13 1 0.50000000 0.75000000 0.07526491 1.0 P P14 1 -0.00000000 0.25000000 0.25463040 1.0 P P15 1 0.50000000 0.25000000 0.92473509 1.0 P P16 1 0.50000000 0.25000000 0.07177193 1.0 P P17 1 0.50000000 0.75000000 0.92822807 1.0 P P18 1 0.00000000 0.75000000 0.74536960 1.0 P P19 1 -0.00000000 0.75000000 0.37318541 1.0 P P20 1 0.00000000 0.25000000 0.62681459 1.0 P P21 1 0.50000000 0.25000000 0.44209490 1.0 Pd Pd22 1 -0.00000000 0.75000000 0.62062733 1.0 Pd Pd23 1 0.50000000 0.25000000 0.19348997 1.0 Pd Pd24 1 0.50000000 0.25000000 0.56750509 1.0 Pd Pd25 1 -0.00000000 0.25000000 0.37937267 1.0 Pd Pd26 1 0.50000000 0.25000000 0.80137937 1.0 Pd Pd27 1 -0.00000000 0.25000000 0.99866395 1.0 Pd Pd28 1 0.50000000 0.75000000 0.80651003 1.0 Pd Pd29 1 0.50000000 0.75000000 0.19862063 1.0 Pd Pd30 1 0.00000000 0.75000000 0.00133605 1.0 Pd Pd31 1 0.50000000 -0.00000000 0.00000000 1.0 Pd Pd32 1 0.50000000 0.50000000 0.00000000 1.0 Pd Pd33 1 0.50000000 0.75000000 0.43249491 1.0