# generated using pymatgen data_Nd6SiGeI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.79092657 _cell_length_b 10.79092555 _cell_length_c 10.81816167 _cell_angle_alpha 109.46273761 _cell_angle_beta 109.46273730 _cell_angle_gamma 109.38600134 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd6SiGeI6 _chemical_formula_sum 'Nd12 Si2 Ge2 I12' _cell_volume 970.94650163 _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 Nd Nd0 1 0.26673428 0.01673428 0.03346755 1.0 Nd Nd1 1 0.03325750 0.26501841 0.01873802 1.0 Nd Nd2 1 0.48548053 0.75372062 0.01873802 1.0 Nd Nd3 1 0.74654845 0.23249080 0.26485134 1.0 Nd Nd4 1 0.01830289 0.03235954 0.26485134 1.0 Nd Nd5 1 0.01577474 0.48422526 0.75000000 1.0 Nd Nd6 1 0.23422526 0.26577474 0.75000000 1.0 Nd Nd7 1 0.26750920 0.75345155 0.23514866 1.0 Nd Nd8 1 0.23498159 0.46674250 0.48126198 1.0 Nd Nd9 1 0.46764046 0.48169711 0.23514866 1.0 Nd Nd10 1 0.74627938 0.01451947 0.48126198 1.0 Nd Nd11 1 0.48326572 0.23326572 0.46653245 1.0 Si Si12 1 0.49967284 0.00032716 0.25000000 1.0 Si Si13 1 0.25032716 0.24967284 0.25000000 1.0 Ge Ge14 1 0.99997826 0.24997826 0.49995752 1.0 Ge Ge15 1 0.25002174 0.50002174 0.00004248 1.0 I I16 1 0.75775948 0.74224052 0.25000000 1.0 I I17 1 0.50797268 0.25029336 0.99174946 1.0 I I18 1 0.24970664 0.99202732 0.50825054 1.0 I I19 1 0.51489847 0.50827625 0.75781842 1.0 I I20 1 0.99172375 0.98510153 0.74218158 1.0 I I21 1 0.74212891 0.99212891 0.98425781 1.0 I I22 1 0.50787109 0.75787109 0.51574219 1.0 I I23 1 0.75854290 0.51622222 0.50825054 1.0 I I24 1 0.99224052 0.50775948 0.25000000 1.0 I I25 1 0.98377778 0.74145710 0.99174946 1.0 I I26 1 0.25045783 0.75707905 0.74218158 1.0 I I27 1 0.74292095 0.24954217 0.75781842 1.0