P LATTICE,NONEQUIV.ATOMS 5 136 P42/mnm MODE OF CALC=RELA unit=bohr 19.535989 19.535989 6.477981 90.000000 90.000000 90.000000 ATOM -1: X=0.39130000 Y=0.39130000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.60870000 Y=0.60870000 Z=0.00000000 -1: X=0.10870000 Y=0.89130000 Z=0.50000000 -1: X=0.89130000 Y=0.10870000 Z=0.50000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.07340000 Y=0.32850000 Z=0.00000000 MULT= 8 ISPLIT= 8 -2: X=0.92660000 Y=0.67150000 Z=0.00000000 -2: X=0.17150000 Y=0.57340000 Z=0.50000000 -2: X=0.82850000 Y=0.42660000 Z=0.50000000 -2: X=0.42660000 Y=0.82850000 Z=0.50000000 -2: X=0.57340000 Y=0.17150000 Z=0.50000000 -2: X=0.67150000 Y=0.92660000 Z=0.00000000 -2: X=0.32850000 Y=0.07340000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 1.96 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.29720000 Y=0.70280000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.70280000 Y=0.29720000 Z=0.00000000 -3: X=0.79720000 Y=0.79720000 Z=0.50000000 -3: X=0.20280000 Y=0.20280000 Z=0.50000000 Li NPT= 781 R0=.000100000 RMT= 1.64 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.14040000 Y=0.14040000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.85960000 Y=0.85960000 Z=0.00000000 -4: X=0.35960000 Y=0.64040000 Z=0.50000000 -4: X=0.64040000 Y=0.35960000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.11350000 Y=0.65440000 Z=0.00000000 MULT= 8 ISPLIT= 8 -5: X=0.88650000 Y=0.34560000 Z=0.00000000 -5: X=0.84560000 Y=0.61350000 Z=0.50000000 -5: X=0.15440000 Y=0.38650000 Z=0.50000000 -5: X=0.38650000 Y=0.15440000 Z=0.50000000 -5: X=0.61350000 Y=0.84560000 Z=0.50000000 -5: X=0.34560000 Y=0.88650000 Z=0.00000000 -5: X=0.65440000 Y=0.11350000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000