# generated using pymatgen data_Ca6Al16Ir7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.91415614 _cell_length_b 8.91414556 _cell_length_c 8.91411852 _cell_angle_alpha 59.99997090 _cell_angle_beta 60.00007901 _cell_angle_gamma 59.99999839 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca6Al16Ir7 _chemical_formula_sum 'Ca6 Al16 Ir7' _cell_volume 500.86827387 _cell_formula_units_Z 1 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 0.20709020 0.79290980 0.79290980 1.0 Ca Ca1 1 0.79290980 0.20709020 0.20709020 1.0 Ca Ca2 1 0.79291080 0.20708920 0.79290980 1.0 Ca Ca3 1 0.79291080 0.79291080 0.20709020 1.0 Ca Ca4 1 0.20708920 0.79291080 0.20709020 1.0 Ca Ca5 1 0.20708920 0.20708920 0.79290980 1.0 Al Al6 1 0.82607505 0.82607405 0.82607505 1.0 Al Al7 1 0.82607405 0.82607405 0.52177685 1.0 Al Al8 1 0.52177685 0.82607505 0.82607405 1.0 Al Al9 1 0.82607505 0.52177685 0.82607405 1.0 Al Al10 1 0.17392495 0.17392595 0.17392495 1.0 Al Al11 1 0.17392595 0.17392595 0.47822315 1.0 Al Al12 1 0.17392495 0.47822315 0.17392595 1.0 Al Al13 1 0.47822315 0.17392495 0.17392595 1.0 Al Al14 1 0.61955717 0.61955817 0.61955817 1.0 Al Al15 1 0.61955817 0.61955717 0.14132749 1.0 Al Al16 1 0.14132649 0.61955717 0.61955817 1.0 Al Al17 1 0.61955717 0.14132649 0.61955817 1.0 Al Al18 1 0.38044283 0.38044183 0.38044183 1.0 Al Al19 1 0.38044183 0.38044283 0.85867251 1.0 Al Al20 1 0.38044283 0.85867351 0.38044183 1.0 Al Al21 1 0.85867351 0.38044283 0.38044183 1.0 Ir Ir22 1 0.50000000 0.50000000 0.50000000 1.0 Ir Ir23 1 0.00000000 0.50000000 0.50000000 1.0 Ir Ir24 1 0.50000000 0.00000000 0.00000000 1.0 Ir Ir25 1 0.50000000 0.00000000 0.50000000 1.0 Ir Ir26 1 0.50000000 0.50000000 0.00000000 1.0 Ir Ir27 1 0.00000000 0.50000000 0.00000000 1.0 Ir Ir28 1 0.00000000 0.00000000 0.50000000 1.0