# generated using pymatgen data_Nd3SiI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.79824045 _cell_length_b 10.79823971 _cell_length_c 10.79823984 _cell_angle_alpha 109.47122275 _cell_angle_beta 109.47122135 _cell_angle_gamma 109.47122131 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3SiI3 _chemical_formula_sum 'Nd12 Si4 I12' _cell_volume 969.25269649 _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 0.26674641 0.01674641 0.03349181 1.0 Nd Nd1 1 0.03349181 0.26674641 0.01674641 1.0 Nd Nd2 1 0.48325359 0.75000000 0.01674641 1.0 Nd Nd3 1 0.75000000 0.23325359 0.26674641 1.0 Nd Nd4 1 0.01674641 0.03349181 0.26674641 1.0 Nd Nd5 1 0.01674641 0.48325359 0.75000000 1.0 Nd Nd6 1 0.23325359 0.26674641 0.75000000 1.0 Nd Nd7 1 0.26674641 0.75000000 0.23325359 1.0 Nd Nd8 1 0.23325359 0.46650819 0.48325359 1.0 Nd Nd9 1 0.46650819 0.48325359 0.23325359 1.0 Nd Nd10 1 0.75000000 0.01674641 0.48325359 1.0 Nd Nd11 1 0.48325359 0.23325359 0.46650819 1.0 Si Si12 1 0.00000000 0.25000000 0.50000000 1.0 Si Si13 1 0.25000000 0.50000000 0.00000000 1.0 Si Si14 1 0.50000000 0.00000000 0.25000000 1.0 Si Si15 1 0.25000000 0.25000000 0.25000000 1.0 I I16 1 0.75771647 0.74228353 0.25000000 1.0 I I17 1 0.50771647 0.25000000 0.99228353 1.0 I I18 1 0.25000000 0.99228353 0.50771647 1.0 I I19 1 0.51543293 0.50771647 0.75771647 1.0 I I20 1 0.99228353 0.98456707 0.74228353 1.0 I I21 1 0.74228353 0.99228353 0.98456707 1.0 I I22 1 0.50771647 0.75771647 0.51543293 1.0 I I23 1 0.75771647 0.51543293 0.50771647 1.0 I I24 1 0.99228353 0.50771647 0.25000000 1.0 I I25 1 0.98456707 0.74228353 0.99228353 1.0 I I26 1 0.25000000 0.75771647 0.74228353 1.0 I I27 1 0.74228353 0.25000000 0.75771647 1.0