P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.020213 6.751991 15.794331 90.000000 90.000000 90.000000 ATOM -1: X=0.13994000 Y=0.25000000 Z=0.06035000 MULT= 4 ISPLIT= 8 -1: X=0.86006000 Y=0.75000000 Z=0.93965000 -1: X=0.63994000 Y=0.25000000 Z=0.43965000 -1: X=0.36006000 Y=0.75000000 Z=0.56035000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.03320000 Y=0.25000000 Z=0.66859000 MULT= 4 ISPLIT= 8 -2: X=0.96680000 Y=0.75000000 Z=0.33141000 -2: X=0.53320000 Y=0.25000000 Z=0.83141000 -2: X=0.46680000 Y=0.75000000 Z=0.16859000 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=0.26220000 Y=0.25000000 Z=0.35740000 MULT= 4 ISPLIT= 8 -3: X=0.73780000 Y=0.75000000 Z=0.64260000 -3: X=0.76220000 Y=0.25000000 Z=0.14260000 -3: X=0.23780000 Y=0.75000000 Z=0.85740000 P NPT= 781 R0=.000100000 RMT= 2.16 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000