# generated using pymatgen data_Nb6Ni6O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.88489822 _cell_length_b 7.88489822 _cell_length_c 7.88489822 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6Ni6O _chemical_formula_sum 'Nb12 Ni12 O2' _cell_volume 346.63569093 _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 Nb Nb0 1 0.05023700 0.05023700 0.44976300 1.0 Nb Nb1 1 0.44976300 0.05023700 0.44976300 1.0 Nb Nb2 1 0.05023700 0.44976300 0.44976300 1.0 Nb Nb3 1 0.44976300 0.44976300 0.05023700 1.0 Nb Nb4 1 0.05023700 0.44976300 0.05023700 1.0 Nb Nb5 1 0.44976300 0.05023700 0.05023700 1.0 Nb Nb6 1 0.19976300 0.19976300 0.80023700 1.0 Nb Nb7 1 0.80023700 0.19976300 0.80023700 1.0 Nb Nb8 1 0.19976300 0.80023700 0.80023700 1.0 Nb Nb9 1 0.80023700 0.80023700 0.19976300 1.0 Nb Nb10 1 0.19976300 0.80023700 0.19976300 1.0 Nb Nb11 1 0.80023700 0.19976300 0.19976300 1.0 Ni Ni12 1 0.41889100 0.41889100 0.74332700 1.0 Ni Ni13 1 0.41889100 0.74332700 0.41889100 1.0 Ni Ni14 1 0.74332700 0.41889100 0.41889100 1.0 Ni Ni15 1 0.41889100 0.41889100 0.41889100 1.0 Ni Ni16 1 0.83110900 0.83110900 0.50667300 1.0 Ni Ni17 1 0.83110900 0.50667300 0.83110900 1.0 Ni Ni18 1 0.50667300 0.83110900 0.83110900 1.0 Ni Ni19 1 0.83110900 0.83110900 0.83110900 1.0 Ni Ni20 1 0.62500000 0.62500000 0.12500000 1.0 Ni Ni21 1 0.62500000 0.12500000 0.62500000 1.0 Ni Ni22 1 0.12500000 0.62500000 0.62500000 1.0 Ni Ni23 1 0.62500000 0.62500000 0.62500000 1.0 O O24 1 0.25000000 0.25000000 0.25000000 1.0 O O25 1 0.00000000 0.00000000 0.00000000 1.0