input : ZnO-final.cif log file: D:\git\tkProg\tkprog_COE\crystal\ZnO-final-out.txt output symmetrized CIF file: D:\git\tkProg\tkprog_COE\crystal\ZnO-final-symmetrized.cif Read [ZnO-final.cif] for tkCIF ====== tkcifobject.Print start ====== path: ZnO-final.cif _chemical_name_systematic: 'ZnO' _chemical_formula_structural: 'Zn O' Unit cell: latt: (3.29344, 3.29344, 5.28908, 90.0, 90.0, 120.0) _cell_volume: 49.6838 _cell_formula_units_Z: 2 Space group: _symmetry_space_group_name_H-M: 'P 1' _symmetry_Int_Tables_number: 1 Symmetry: 0: 'x,y,z' Atom Type: Zn: 0.0 Atom Site: #0000: Zn Zn ( 0.3333, 0.6667, 0.0000) occ= 1.0000 ws=a m=1 #0001: Zn Zn ( 0.6667, 0.3333, 0.5000) occ= 1.0000 ws=a m=1 #0002: O O ( 0.3333, 0.6667, 0.3819) occ= 1.0000 ws=a m=1 #0003: O O ( 0.6667, 0.3333, 0.8819) occ= 1.0000 ws=a m=1 ====== tkcifobject.Print end ====== Read [ZnO-final.cif] for pymatgen Structure:Full Formula (Zn2 O2) Reduced Formula: ZnO abc : 3.293440 3.293440 5.289080 angles: 90.000000 90.000000 120.000000 pbc : True True True Sites (4) # SP a b c --- ---- -------- -------- -------- 0 Zn 0.333333 0.666667 0 1 Zn 0.666667 0.333333 0.5 2 O 0.333333 0.666667 0.381882 3 O 0.666667 0.333333 0.881882 Symmetrized: Space group: P6_3mc186 Number of symmetry options: 12 Lattice: Lattice parameters:3.293443.293445.2890890.090.0119.99999999999999 Matrix: [[ 3.29344000e+00 0.00000000e+00 2.01665038e-16] [-1.64672000e+00 2.85220271e+00 2.01665038e-16] [ 0.00000000e+00 0.00000000e+00 5.28908000e+00]] Volume: 49.68328228286548 Equivalent sites: Zn[0.33333333 0.66666667 0. ] occ=1.0 O[0.33333333 0.66666667 0.381882 ] occ=1.0 All sites: Zn[0.33333333 0.66666667 0. ] occ=1.0 Zn[0.66666667 0.33333333 0.5 ] occ=1.0 O[0.33333333 0.66666667 0.381882 ] occ=1.0 O[0.66666667 0.33333333 0.881882 ] occ=1.0 Save the symmetrized structure to [D:\git\tkProg\tkprog_COE\crystal\ZnO-final-symmetrized.cif]