P LATTICE,NONEQUIV.ATOMS 4 96 P43212 MODE OF CALC=RELA unit=bohr 11.680775 11.680775 17.853944 90.000000 90.000000 90.000000 ATOM -1: X=0.24308000 Y=0.04606000 Z=0.38540000 MULT= 8 ISPLIT= 8 -1: X=0.45394000 Y=0.74308000 Z=0.13540000 -1: X=0.74308000 Y=0.45394000 Z=0.86460000 -1: X=0.75692000 Y=0.95394000 Z=0.88540000 -1: X=0.04606000 Y=0.24308000 Z=0.61460000 -1: X=0.54606000 Y=0.25692000 Z=0.63540000 -1: X=0.25692000 Y=0.54606000 Z=0.36460000 -1: X=0.95394000 Y=0.75692000 Z=0.11460000 Zn NPT= 781 R0=.000050000 RMT= 1.99 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 -2: X=0.03500000 Y=0.24560000 Z=0.14490000 MULT= 8 ISPLIT= 8 -2: X=0.25440000 Y=0.53500000 Z=0.89490000 -2: X=0.53500000 Y=0.25440000 Z=0.10510000 -2: X=0.96500000 Y=0.75440000 Z=0.64490000 -2: X=0.24560000 Y=0.03500000 Z=0.85510000 -2: X=0.74560000 Y=0.46500000 Z=0.39490000 -2: X=0.46500000 Y=0.74560000 Z=0.60510000 -2: X=0.75440000 Y=0.96500000 Z=0.35510000 Na NPT= 781 R0=.000100000 RMT= 1.58 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.48520000 Y=0.24230000 Z=0.34120000 MULT= 8 ISPLIT= 8 -3: X=0.25770000 Y=0.98520000 Z=0.09120000 -3: X=0.98520000 Y=0.25770000 Z=0.90880000 -3: X=0.51480000 Y=0.75770000 Z=0.84120000 -3: X=0.24230000 Y=0.48520000 Z=0.65880000 -3: X=0.74230000 Y=0.01480000 Z=0.59120000 -3: X=0.01480000 Y=0.74230000 Z=0.40880000 -3: X=0.75770000 Y=0.51480000 Z=0.15880000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.32630000 Y=0.32630000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.17370000 Y=0.82630000 Z=0.75000000 -4: X=0.82630000 Y=0.17370000 Z=0.25000000 -4: X=0.67370000 Y=0.67370000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000