P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.876594 8.105035 14.872145 90.000000 90.000000 90.000000 ATOM -1: X=0.02010000 Y=0.25000000 Z=0.69830000 MULT= 4 ISPLIT= 8 -1: X=0.97990000 Y=0.75000000 Z=0.30170000 -1: X=0.52010000 Y=0.25000000 Z=0.80170000 -1: X=0.47990000 Y=0.75000000 Z=0.19830000 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 -2: X=0.15490000 Y=0.25000000 Z=0.06800000 MULT= 4 ISPLIT= 8 -2: X=0.84510000 Y=0.75000000 Z=0.93200000 -2: X=0.65490000 Y=0.25000000 Z=0.43200000 -2: X=0.34510000 Y=0.75000000 Z=0.56800000 Pd NPT= 781 R0=.000010000 RMT= 2.46 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25840000 Y=0.25000000 Z=0.39100000 MULT= 4 ISPLIT= 8 -3: X=0.74160000 Y=0.75000000 Z=0.60900000 -3: X=0.75840000 Y=0.25000000 Z=0.10900000 -3: X=0.24160000 Y=0.75000000 Z=0.89100000 Sb NPT= 781 R0=.000010000 RMT= 2.46 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000