# generated using pymatgen data_Nd3GeI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.82392063 _cell_length_b 10.82392119 _cell_length_c 10.82392047 _cell_angle_alpha 109.47121745 _cell_angle_beta 109.47121850 _cell_angle_gamma 109.47122172 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3GeI3 _chemical_formula_sum 'Nd12 Ge4 I12' _cell_volume 976.18458378 _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 Nd Nd0 1 0.46768085 0.48384042 0.23384042 1.0 Nd Nd1 1 0.75000000 0.23384042 0.26615958 1.0 Nd Nd2 1 0.75000000 0.01615958 0.48384042 1.0 Nd Nd3 1 0.23384042 0.46768085 0.48384042 1.0 Nd Nd4 1 0.26615958 0.75000000 0.23384042 1.0 Nd Nd5 1 0.03231915 0.26615958 0.01615958 1.0 Nd Nd6 1 0.01615958 0.03231915 0.26615958 1.0 Nd Nd7 1 0.48384042 0.75000000 0.01615958 1.0 Nd Nd8 1 0.48384042 0.23384042 0.46768085 1.0 Nd Nd9 1 0.01615958 0.48384042 0.75000000 1.0 Nd Nd10 1 0.26615958 0.01615958 0.03231915 1.0 Nd Nd11 1 0.23384042 0.26615958 0.75000000 1.0 Ge Ge12 1 0.25000000 0.25000000 0.25000000 1.0 Ge Ge13 1 0.50000000 0.00000000 0.25000000 1.0 Ge Ge14 1 0.00000000 0.25000000 0.50000000 1.0 Ge Ge15 1 0.25000000 0.50000000 0.00000000 1.0 I I16 1 0.25000000 0.75741969 0.74258031 1.0 I I17 1 0.51483937 0.50741969 0.75741969 1.0 I I18 1 0.98516063 0.74258031 0.99258031 1.0 I I19 1 0.74258031 0.25000000 0.75741969 1.0 I I20 1 0.99258031 0.98516063 0.74258031 1.0 I I21 1 0.25000000 0.99258031 0.50741969 1.0 I I22 1 0.75741969 0.51483937 0.50741969 1.0 I I23 1 0.50741969 0.25000000 0.99258031 1.0 I I24 1 0.75741969 0.74258031 0.25000000 1.0 I I25 1 0.74258031 0.99258031 0.98516063 1.0 I I26 1 0.99258031 0.50741969 0.25000000 1.0 I I27 1 0.50741969 0.75741969 0.51483937 1.0