# generated using pymatgen data_Ca(Al5Ru)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.84011845 _cell_length_b 6.84011858 _cell_length_c 9.08652544 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 97.06942905 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(Al5Ru)2 _chemical_formula_sum 'Ca2 Al20 Ru4' _cell_volume 421.90130594 _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 0.87571862 0.12428138 0.75000000 1.0 Ca Ca1 1 0.12428138 0.87571862 0.25000000 1.0 Al Al2 1 0.77336023 0.77336023 0.00000000 1.0 Al Al3 1 0.77336023 0.77336023 0.50000000 1.0 Al Al4 1 0.22663977 0.22663977 0.00000000 1.0 Al Al5 1 0.22663977 0.22663977 0.50000000 1.0 Al Al6 1 0.62361780 0.37638220 0.95530279 1.0 Al Al7 1 0.37638220 0.62361780 0.04469721 1.0 Al Al8 1 0.62361780 0.37638220 0.54469721 1.0 Al Al9 1 0.37638220 0.62361780 0.45530279 1.0 Al Al10 1 0.84255811 0.15744189 0.40013530 1.0 Al Al11 1 0.15744189 0.84255811 0.59986470 1.0 Al Al12 1 0.84255811 0.15744189 0.09986470 1.0 Al Al13 1 0.15744189 0.84255811 0.90013530 1.0 Al Al14 1 0.41112031 0.13823882 0.75000000 1.0 Al Al15 1 0.13823882 0.41112031 0.25000000 1.0 Al Al16 1 0.58887969 0.86176118 0.25000000 1.0 Al Al17 1 0.86176118 0.58887969 0.75000000 1.0 Al Al18 1 0.52154654 0.78002115 0.75000000 1.0 Al Al19 1 0.78002115 0.52154654 0.25000000 1.0 Al Al20 1 0.47845346 0.21997885 0.25000000 1.0 Al Al21 1 0.21997885 0.47845346 0.75000000 1.0 Ru Ru22 1 0.50000000 0.00000000 0.00000000 1.0 Ru Ru23 1 0.00000000 0.50000000 0.00000000 1.0 Ru Ru24 1 0.50000000 0.00000000 0.50000000 1.0 Ru Ru25 1 0.00000000 0.50000000 0.50000000 1.0