# generated using pymatgen data_Nd3Ti4O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46711500 _cell_length_b 7.64820000 _cell_length_c 22.40176200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3Ti4O12 _chemical_formula_sum 'Nd12 Ti16 O48' _cell_volume 936.69806787 _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 0.55779500 0.25000000 0.70304600 1.0 Nd Nd1 1 0.05779500 0.75000000 0.79695400 1.0 Nd Nd2 1 0.42588300 0.25000000 0.32412500 1.0 Nd Nd3 1 0.45419200 0.75000000 0.02756300 1.0 Nd Nd4 1 0.04580800 0.75000000 0.52756300 1.0 Nd Nd5 1 0.54580800 0.25000000 0.97243700 1.0 Nd Nd6 1 0.44220500 0.75000000 0.29695400 1.0 Nd Nd7 1 0.07411700 0.25000000 0.82412500 1.0 Nd Nd8 1 0.92588300 0.75000000 0.17587500 1.0 Nd Nd9 1 0.95419200 0.25000000 0.47243700 1.0 Nd Nd10 1 0.94220500 0.25000000 0.20304600 1.0 Nd Nd11 1 0.57411700 0.75000000 0.67587500 1.0 Ti Ti12 1 0.44132200 0.49882900 0.17679900 1.0 Ti Ti13 1 0.55867800 0.50117100 0.82320100 1.0 Ti Ti14 1 0.45242800 0.51158400 0.43900800 1.0 Ti Ti15 1 0.54757200 0.01158400 0.56099200 1.0 Ti Ti16 1 0.04757200 0.98841600 0.93900800 1.0 Ti Ti17 1 0.94132200 0.99882900 0.32320100 1.0 Ti Ti18 1 0.04757200 0.51158400 0.93900800 1.0 Ti Ti19 1 0.95242800 0.48841600 0.06099200 1.0 Ti Ti20 1 0.05867800 0.49882900 0.67679900 1.0 Ti Ti21 1 0.05867800 0.00117100 0.67679900 1.0 Ti Ti22 1 0.54757200 0.48841600 0.56099200 1.0 Ti Ti23 1 0.94132200 0.50117100 0.32320100 1.0 Ti Ti24 1 0.45242800 0.98841600 0.43900800 1.0 Ti Ti25 1 0.55867800 0.99882900 0.82320100 1.0 Ti Ti26 1 0.44132200 0.00117100 0.17679900 1.0 Ti Ti27 1 0.95242800 0.01158400 0.06099200 1.0 O O28 1 0.36415400 0.43851700 0.88666100 1.0 O O29 1 0.29578600 0.04041600 0.76325500 1.0 O O30 1 0.36415400 0.06148300 0.88666100 1.0 O O31 1 0.79578600 0.54041600 0.73674500 1.0 O O32 1 0.16064200 0.75000000 0.93820200 1.0 O O33 1 0.20421400 0.45958400 0.26325500 1.0 O O34 1 0.24771300 0.03838700 0.01243500 1.0 O O35 1 0.12123500 0.46758900 0.14177400 1.0 O O36 1 0.83935800 0.25000000 0.06179800 1.0 O O37 1 0.99670500 0.25000000 0.68524800 1.0 O O38 1 0.13584600 0.06148300 0.38666100 1.0 O O39 1 0.70421400 0.54041600 0.23674500 1.0 O O40 1 0.65087900 0.25000000 0.80686800 1.0 O O41 1 0.25228700 0.46161300 0.51243500 1.0 O O42 1 0.74771300 0.96161300 0.48756500 1.0 O O43 1 0.75228700 0.96161300 0.98756500 1.0 O O44 1 0.12123500 0.03241100 0.14177400 1.0 O O45 1 0.75228700 0.53838700 0.98756500 1.0 O O46 1 0.86415400 0.56148300 0.61333900 1.0 O O47 1 0.87876500 0.96758900 0.85822600 1.0 O O48 1 0.86415400 0.93851700 0.61333900 1.0 O O49 1 0.62123500 0.53241100 0.35822600 1.0 O O50 1 0.49670500 0.75000000 0.81475200 1.0 O O51 1 0.63584600 0.93851700 0.11333900 1.0 O O52 1 0.66064200 0.25000000 0.56179800 1.0 O O53 1 0.25228700 0.03838700 0.51243500 1.0 O O54 1 0.79578600 0.95958400 0.73674500 1.0 O O55 1 0.37876500 0.03241100 0.64177400 1.0 O O56 1 0.46728500 0.75000000 0.56979600 1.0 O O57 1 0.34912100 0.75000000 0.19313200 1.0 O O58 1 0.63584600 0.56148300 0.11333900 1.0 O O59 1 0.00329500 0.75000000 0.31475200 1.0 O O60 1 0.29578600 0.45958400 0.76325500 1.0 O O61 1 0.03271500 0.75000000 0.06979600 1.0 O O62 1 0.15087900 0.75000000 0.69313200 1.0 O O63 1 0.53271500 0.25000000 0.43020400 1.0 O O64 1 0.74771300 0.53838700 0.48756500 1.0 O O65 1 0.96728500 0.25000000 0.93020400 1.0 O O66 1 0.24771300 0.46161300 0.01243500 1.0 O O67 1 0.20421400 0.04041600 0.26325500 1.0 O O68 1 0.37876500 0.46758900 0.64177400 1.0 O O69 1 0.13584600 0.43851700 0.38666100 1.0 O O70 1 0.84912100 0.25000000 0.30686800 1.0 O O71 1 0.87876500 0.53241100 0.85822600 1.0 O O72 1 0.50329500 0.25000000 0.18524800 1.0 O O73 1 0.70421400 0.95958400 0.23674500 1.0 O O74 1 0.33935800 0.75000000 0.43820200 1.0 O O75 1 0.62123500 0.96758900 0.35822600 1.0