# generated using pymatgen data_Ca(Al5Cr)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.87810600 _cell_length_b 12.87810600 _cell_length_c 5.15916100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(Al5Cr)2 _chemical_formula_sum 'Ca4 Al40 Cr8' _cell_volume 855.62422453 _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 Ca Ca0 1 0.50000000 0.50000000 0.00000000 1.0 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1.0 Ca Ca2 1 0.00000000 0.50000000 0.51884600 1.0 Ca Ca3 1 0.50000000 0.00000000 0.48115400 1.0 Al Al4 1 0.17419600 0.17419600 0.00000000 1.0 Al Al5 1 0.67419600 0.32580400 0.00000000 1.0 Al Al6 1 0.32580400 0.67419600 0.00000000 1.0 Al Al7 1 0.82580400 0.82580400 0.00000000 1.0 Al Al8 1 0.32580400 0.32580400 0.00000000 1.0 Al Al9 1 0.82580400 0.17419600 0.00000000 1.0 Al Al10 1 0.17419600 0.82580400 0.00000000 1.0 Al Al11 1 0.67419600 0.67419600 0.00000000 1.0 Al Al12 1 0.61356600 0.61356600 0.50000000 1.0 Al Al13 1 0.11356600 0.88643400 0.50000000 1.0 Al Al14 1 0.88643400 0.11356600 0.50000000 1.0 Al Al15 1 0.38643400 0.38643400 0.50000000 1.0 Al Al16 1 0.88643400 0.88643400 0.50000000 1.0 Al Al17 1 0.38643400 0.61356600 0.50000000 1.0 Al Al18 1 0.61356600 0.38643400 0.50000000 1.0 Al Al19 1 0.11356600 0.11356600 0.50000000 1.0 Al Al20 1 0.23889700 0.50000000 0.74887500 1.0 Al Al21 1 0.00000000 0.26110300 0.74887500 1.0 Al Al22 1 0.00000000 0.73889700 0.74887500 1.0 Al Al23 1 0.76110300 0.50000000 0.74887500 1.0 Al Al24 1 0.26110300 0.00000000 0.25112500 1.0 Al Al25 1 0.73889700 0.00000000 0.25112500 1.0 Al Al26 1 0.50000000 0.23889700 0.25112500 1.0 Al Al27 1 0.50000000 0.76110300 0.25112500 1.0 Al Al28 1 0.10920700 0.60920700 0.03685500 1.0 Al Al29 1 0.10920700 0.39079300 0.03685500 1.0 Al Al30 1 0.89079300 0.60920700 0.03685500 1.0 Al Al31 1 0.89079300 0.39079300 0.03685500 1.0 Al Al32 1 0.39079300 0.10920700 0.96314500 1.0 Al Al33 1 0.60920700 0.89079300 0.96314500 1.0 Al Al34 1 0.60920700 0.10920700 0.96314500 1.0 Al Al35 1 0.39079300 0.89079300 0.96314500 1.0 Al Al36 1 0.17463700 0.67463700 0.48142700 1.0 Al Al37 1 0.17463700 0.32536300 0.48142700 1.0 Al Al38 1 0.82536300 0.67463700 0.48142700 1.0 Al Al39 1 0.82536300 0.32536300 0.48142700 1.0 Al Al40 1 0.32536300 0.17463700 0.51857300 1.0 Al Al41 1 0.67463700 0.82536300 0.51857300 1.0 Al Al42 1 0.67463700 0.17463700 0.51857300 1.0 Al Al43 1 0.32536300 0.82536300 0.51857300 1.0 Cr Cr44 1 0.74040600 0.50000000 0.25380800 1.0 Cr Cr45 1 0.00000000 0.75959400 0.25380800 1.0 Cr Cr46 1 0.00000000 0.24040600 0.25380800 1.0 Cr Cr47 1 0.25959400 0.50000000 0.25380800 1.0 Cr Cr48 1 0.75959400 0.00000000 0.74619200 1.0 Cr Cr49 1 0.24040600 0.00000000 0.74619200 1.0 Cr Cr50 1 0.50000000 0.74040600 0.74619200 1.0 Cr Cr51 1 0.50000000 0.25959400 0.74619200 1.0