P LATTICE,NONEQUIV.ATOMS 11 19 P212121 MODE OF CALC=RELA unit=bohr 9.307846 17.583902 22.918599 90.000000 90.000000 90.000000 ATOM -1: X=0.53100000 Y=0.10393000 Z=0.22892000 MULT= 4 ISPLIT= 8 -1: X=0.96900000 Y=0.89607000 Z=0.72892000 -1: X=0.03100000 Y=0.39607000 Z=0.77108000 -1: X=0.46900000 Y=0.60393000 Z=0.27108000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.04520000 Y=0.36945000 Z=0.10512000 MULT= 4 ISPLIT= 8 -2: X=0.45480000 Y=0.63055000 Z=0.60512000 -2: X=0.54520000 Y=0.13055000 Z=0.89488000 -2: X=0.95480000 Y=0.86945000 Z=0.39488000 Zn NPT= 781 R0=.000050000 RMT= 1.95 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=0.05260000 Y=0.15880000 Z=0.53145000 MULT= 4 ISPLIT= 8 -3: X=0.44740000 Y=0.84120000 Z=0.03145000 -3: X=0.55260000 Y=0.34120000 Z=0.46855000 -3: X=0.94740000 Y=0.65880000 Z=0.96855000 Zn NPT= 781 R0=.000050000 RMT= 1.95 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 -4: X=0.05800000 Y=0.09020000 Z=0.00590000 MULT= 4 ISPLIT= 8 -4: X=0.44200000 Y=0.90980000 Z=0.50590000 -4: X=0.55800000 Y=0.40980000 Z=0.99410000 -4: X=0.94200000 Y=0.59020000 Z=0.49410000 B NPT= 781 R0=.000100000 RMT= 1.17 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.03600000 Y=0.33370000 Z=0.33310000 MULT= 4 ISPLIT= 8 -5: X=0.46400000 Y=0.66630000 Z=0.83310000 -5: X=0.53600000 Y=0.16630000 Z=0.66690000 -5: X=0.96400000 Y=0.83370000 Z=0.16690000 B NPT= 781 R0=.000100000 RMT= 1.17 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.40500000 Y=0.09310000 Z=0.74750000 MULT= 4 ISPLIT= 8 -6: X=0.09500000 Y=0.90690000 Z=0.24750000 -6: X=0.90500000 Y=0.40690000 Z=0.25250000 -6: X=0.59500000 Y=0.59310000 Z=0.75250000 O NPT= 781 R0=.000100000 RMT= 1.36 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 -7: X=0.04000000 Y=0.66650000 Z=0.40680000 MULT= 4 ISPLIT= 8 -7: X=0.46000000 Y=0.33350000 Z=0.90680000 -7: X=0.54000000 Y=0.83350000 Z=0.59320000 -7: X=0.96000000 Y=0.16650000 Z=0.09320000 O NPT= 781 R0=.000100000 RMT= 1.36 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 -8: X=0.38000000 Y=0.25130000 Z=0.59390000 MULT= 4 ISPLIT= 8 -8: X=0.12000000 Y=0.74870000 Z=0.09390000 -8: X=0.88000000 Y=0.24870000 Z=0.40610000 -8: X=0.62000000 Y=0.75130000 Z=0.90610000 O NPT= 781 R0=.000100000 RMT= 1.36 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 -9: X=0.32700000 Y=0.03980000 Z=0.01130000 MULT= 4 ISPLIT= 8 -9: X=0.17300000 Y=0.96020000 Z=0.51130000 -9: X=0.82700000 Y=0.46020000 Z=0.98870000 -9: X=0.67300000 Y=0.53980000 Z=0.48870000 O NPT= 781 R0=.000100000 RMT= 1.36 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 -10: X=0.41400000 Y=0.43470000 Z=0.08720000 MULT= 4 ISPLIT= 8 -10: X=0.08600000 Y=0.56530000 Z=0.58720000 -10: X=0.91400000 Y=0.06530000 Z=0.91280000 -10: X=0.58600000 Y=0.93470000 Z=0.41280000 O NPT= 781 R0=.000100000 RMT= 1.36 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 -11: X=0.30800000 Y=0.33170000 Z=0.34310000 MULT= 4 ISPLIT= 8 -11: X=0.19200000 Y=0.66830000 Z=0.84310000 -11: X=0.80800000 Y=0.16830000 Z=0.65690000 -11: X=0.69200000 Y=0.83170000 Z=0.15690000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000