P LATTICE,NONEQUIV.ATOMS 11 62 Pnma MODE OF CALC=RELA unit=bohr 33.291872 7.454970 27.434288 90.000000 90.000000 90.000000 ATOM -1: X=0.01938000 Y=0.25000000 Z=0.30417000 MULT= 4 ISPLIT= 8 -1: X=0.98062000 Y=0.75000000 Z=0.69583000 -1: X=0.51938000 Y=0.25000000 Z=0.19583000 -1: X=0.48062000 Y=0.75000000 Z=0.80417000 Sb NPT= 781 R0=.000010000 RMT= 2.49 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.03623000 Y=0.25000000 Z=0.07158000 MULT= 4 ISPLIT= 8 -2: X=0.96377000 Y=0.75000000 Z=0.92842000 -2: X=0.53623000 Y=0.25000000 Z=0.42842000 -2: X=0.46377000 Y=0.75000000 Z=0.57158000 Sb NPT= 781 R0=.000010000 RMT= 2.49 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.07146000 Y=0.25000000 Z=0.56016000 MULT= 4 ISPLIT= 8 -3: X=0.92854000 Y=0.75000000 Z=0.43984000 -3: X=0.57146000 Y=0.25000000 Z=0.93984000 -3: X=0.42854000 Y=0.75000000 Z=0.06016000 Sb NPT= 781 R0=.000010000 RMT= 2.49 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.09290000 Y=0.25000000 Z=0.82411000 MULT= 4 ISPLIT= 8 -4: X=0.90710000 Y=0.75000000 Z=0.17589000 -4: X=0.59290000 Y=0.25000000 Z=0.67589000 -4: X=0.40710000 Y=0.75000000 Z=0.32411000 Sb NPT= 781 R0=.000010000 RMT= 2.49 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.22794000 Y=0.25000000 Z=0.35196000 MULT= 4 ISPLIT= 8 -5: X=0.77206000 Y=0.75000000 Z=0.64804000 -5: X=0.72794000 Y=0.25000000 Z=0.14804000 -5: X=0.27206000 Y=0.75000000 Z=0.85196000 Sb NPT= 781 R0=.000010000 RMT= 2.49 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.24834000 Y=0.25000000 Z=0.02008000 MULT= 4 ISPLIT= 8 -6: X=0.75166000 Y=0.75000000 Z=0.97992000 -6: X=0.74834000 Y=0.25000000 Z=0.47992000 -6: X=0.25166000 Y=0.75000000 Z=0.52008000 Sb NPT= 781 R0=.000010000 RMT= 2.49 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.28424000 Y=0.25000000 Z=0.68134000 MULT= 4 ISPLIT= 8 -7: X=0.71576000 Y=0.75000000 Z=0.31866000 -7: X=0.78424000 Y=0.25000000 Z=0.81866000 -7: X=0.21576000 Y=0.75000000 Z=0.18134000 Sb NPT= 781 R0=.000010000 RMT= 2.49 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.34753000 Y=0.25000000 Z=0.18932000 MULT= 4 ISPLIT= 8 -8: X=0.65247000 Y=0.75000000 Z=0.81068000 -8: X=0.84753000 Y=0.25000000 Z=0.31068000 -8: X=0.15247000 Y=0.75000000 Z=0.68932000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.36951000 Y=0.25000000 Z=0.46911000 MULT= 4 ISPLIT= 8 -9: X=0.63049000 Y=0.75000000 Z=0.53089000 -9: X=0.86951000 Y=0.25000000 Z=0.03089000 -9: X=0.13049000 Y=0.75000000 Z=0.96911000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.39227000 Y=0.25000000 Z=0.91170000 MULT= 4 ISPLIT= 8 -10: X=0.60773000 Y=0.75000000 Z=0.08830000 -10: X=0.89227000 Y=0.25000000 Z=0.58830000 -10: X=0.10773000 Y=0.75000000 Z=0.41170000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.43454000 Y=0.25000000 Z=0.69017000 MULT= 4 ISPLIT= 8 -11: X=0.56546000 Y=0.75000000 Z=0.30983000 -11: X=0.93454000 Y=0.25000000 Z=0.80983000 -11: X=0.06546000 Y=0.75000000 Z=0.19017000 Pd NPT= 781 R0=.000010000 RMT= 2.49 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000