P LATTICE,NONEQUIV.ATOMS 6 137 P42/nmc MODE OF CALC=RELA unit=bohr 15.266153 15.266153 21.536453 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.03251000 Z=0.36664000 MULT= 8 ISPLIT= 8 -1: X=0.75000000 Y=0.96749000 Z=0.63336000 -1: X=0.46749000 Y=0.25000000 Z=0.86664000 -1: X=0.53251000 Y=0.75000000 Z=0.13336000 -1: X=0.25000000 Y=0.46749000 Z=0.36664000 -1: X=0.75000000 Y=0.53251000 Z=0.63336000 -1: X=0.03251000 Y=0.25000000 Z=0.86664000 -1: X=0.96749000 Y=0.75000000 Z=0.13336000 Zn NPT= 781 R0=.000050000 RMT= 2.46 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.50333000 Z=0.10381000 MULT= 8 ISPLIT= 8 -2: X=0.75000000 Y=0.49667000 Z=0.89619000 -2: X=0.99667000 Y=0.25000000 Z=0.60381000 -2: X=0.00333000 Y=0.75000000 Z=0.39619000 -2: X=0.25000000 Y=0.99667000 Z=0.10381000 -2: X=0.75000000 Y=0.00333000 Z=0.89619000 -2: X=0.50333000 Y=0.25000000 Z=0.60381000 -2: X=0.49667000 Y=0.75000000 Z=0.39619000 Zn NPT= 781 R0=.000050000 RMT= 2.46 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.53237000 Z=0.64323000 MULT= 8 ISPLIT= 8 -3: X=0.75000000 Y=0.46763000 Z=0.35677000 -3: X=0.96763000 Y=0.25000000 Z=0.14323000 -3: X=0.03237000 Y=0.75000000 Z=0.85677000 -3: X=0.25000000 Y=0.96763000 Z=0.64323000 -3: X=0.75000000 Y=0.03237000 Z=0.35677000 -3: X=0.53237000 Y=0.25000000 Z=0.14323000 -3: X=0.46763000 Y=0.75000000 Z=0.85677000 Zn NPT= 781 R0=.000050000 RMT= 2.46 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.75000000 Y=0.25000000 Z=0.00292000 MULT= 4 ISPLIT= 8 -4: X=0.25000000 Y=0.75000000 Z=0.99708000 -4: X=0.25000000 Y=0.75000000 Z=0.50292000 -4: X=0.75000000 Y=0.25000000 Z=0.49708000 P NPT= 781 R0=.000100000 RMT= 1.92 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.49572000 Y=0.50428000 Z=0.25000000 MULT= 8 ISPLIT= 8 -5: X=0.50428000 Y=0.49572000 Z=0.75000000 -5: X=0.99572000 Y=0.49572000 Z=0.75000000 -5: X=0.00428000 Y=0.50428000 Z=0.25000000 -5: X=0.00428000 Y=0.99572000 Z=0.25000000 -5: X=0.99572000 Y=0.00428000 Z=0.75000000 -5: X=0.50428000 Y=0.00428000 Z=0.75000000 -5: X=0.49572000 Y=0.99572000 Z=0.25000000 P NPT= 781 R0=.000100000 RMT= 1.92 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.25000000 Y=0.25000000 Z=0.00571000 MULT= 4 ISPLIT= 8 -6: X=0.75000000 Y=0.75000000 Z=0.99429000 -6: X=0.25000000 Y=0.25000000 Z=0.50571000 -6: X=0.75000000 Y=0.75000000 Z=0.49429000 P NPT= 781 R0=.000100000 RMT= 1.92 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000