# generated using pymatgen data_Ca(Al4Ni)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94190764 _cell_length_b 14.41418405 _cell_length_c 12.45615523 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(Al4Ni)2 _chemical_formula_sum 'Ca4 Al32 Ni8' _cell_volume 707.75104514 _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 0.00000000 0.81800396 0.15847620 1.0 Ca Ca1 1 -0.00000000 0.18199604 0.84152380 1.0 Ca Ca2 1 0.00000000 0.68199604 0.65847620 1.0 Ca Ca3 1 -0.00000000 0.31800396 0.34152380 1.0 Al Al4 1 -0.00000000 0.50000000 0.50000000 1.0 Al Al5 1 -0.00000000 0.00000000 -0.00000000 1.0 Al Al6 1 0.50000000 0.00000000 0.50000000 1.0 Al Al7 1 0.50000000 0.50000000 -0.00000000 1.0 Al Al8 1 -0.00000000 0.54499641 0.15890095 1.0 Al Al9 1 -0.00000000 0.45500359 0.84109905 1.0 Al Al10 1 0.00000000 0.95500359 0.65890095 1.0 Al Al11 1 0.00000000 0.04499641 0.34109905 1.0 Al Al12 1 -0.00000000 0.75368595 0.40109413 1.0 Al Al13 1 0.00000000 0.24631405 0.59890587 1.0 Al Al14 1 -0.00000000 0.74631405 0.90109413 1.0 Al Al15 1 -0.00000000 0.25368595 0.09890587 1.0 Al Al16 1 0.50000000 0.67266754 0.26161195 1.0 Al Al17 1 0.50000000 0.32733246 0.73838805 1.0 Al Al18 1 0.50000000 0.82733246 0.76161195 1.0 Al Al19 1 0.50000000 0.17266754 0.23838805 1.0 Al Al20 1 0.50000000 0.67960583 0.04659240 1.0 Al Al21 1 0.50000000 0.32039417 0.95340760 1.0 Al Al22 1 0.50000000 0.82039417 0.54659240 1.0 Al Al23 1 0.50000000 0.17960583 0.45340760 1.0 Al Al24 1 0.50000000 0.88101667 0.33824603 1.0 Al Al25 1 0.50000000 0.11898333 0.66175397 1.0 Al Al26 1 0.50000000 0.61898333 0.83824603 1.0 Al Al27 1 0.50000000 0.38101667 0.16175397 1.0 Al Al28 1 0.50000000 0.98981539 0.16678837 1.0 Al Al29 1 0.50000000 0.01018461 0.83321163 1.0 Al Al30 1 0.50000000 0.51018461 0.66678837 1.0 Al Al31 1 0.50000000 0.48981539 0.33321163 1.0 Al Al32 1 0.50000000 0.63251734 0.47442038 1.0 Al Al33 1 0.50000000 0.36748266 0.52557962 1.0 Al Al34 1 0.50000000 0.86748266 0.97442038 1.0 Al Al35 1 0.50000000 0.13251734 0.02557962 1.0 Ni Ni36 1 0.00000000 0.90599566 0.46388484 1.0 Ni Ni37 1 0.00000000 0.09400434 0.53611516 1.0 Ni Ni38 1 -0.00000000 0.59400434 0.96388484 1.0 Ni Ni39 1 -0.00000000 0.40599566 0.03611516 1.0 Ni Ni40 1 0.00000000 0.59622223 0.34634094 1.0 Ni Ni41 1 -0.00000000 0.40377777 0.65365906 1.0 Ni Ni42 1 0.00000000 0.90377777 0.84634094 1.0 Ni Ni43 1 -0.00000000 0.09622223 0.15365906 1.0