P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 17.032858 7.116709 26.311980 90.000000 90.000000 90.000000 ATOM -1: X=0.01670000 Y=0.25000000 Z=0.82610000 MULT= 4 ISPLIT= 8 -1: X=0.98330000 Y=0.75000000 Z=0.17390000 -1: X=0.51670000 Y=0.25000000 Z=0.67390000 -1: X=0.48330000 Y=0.75000000 Z=0.32610000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.16690000 Y=0.25000000 Z=0.45020000 MULT= 4 ISPLIT= 8 -2: X=0.83310000 Y=0.75000000 Z=0.54980000 -2: X=0.66690000 Y=0.25000000 Z=0.04980000 -2: X=0.33310000 Y=0.75000000 Z=0.95020000 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 -3: X=0.27380000 Y=0.25000000 Z=0.28580000 MULT= 4 ISPLIT= 8 -3: X=0.72620000 Y=0.75000000 Z=0.71420000 -3: X=0.77380000 Y=0.25000000 Z=0.21420000 -3: X=0.22620000 Y=0.75000000 Z=0.78580000 S NPT= 781 R0=.000100000 RMT= 2.16 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.16370000 Y=0.25000000 Z=0.00920000 MULT= 4 ISPLIT= 8 -4: X=0.83630000 Y=0.75000000 Z=0.99080000 -4: X=0.66370000 Y=0.25000000 Z=0.49080000 -4: X=0.33630000 Y=0.75000000 Z=0.50920000 S NPT= 781 R0=.000100000 RMT= 2.16 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.01130000 Y=0.25000000 Z=0.60680000 MULT= 4 ISPLIT= 8 -5: X=0.98870000 Y=0.75000000 Z=0.39320000 -5: X=0.51130000 Y=0.25000000 Z=0.89320000 -5: X=0.48870000 Y=0.75000000 Z=0.10680000 S NPT= 781 R0=.000100000 RMT= 2.16 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000