P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 10.608923 6.325669 12.407564 90.000000 90.000000 90.000000 ATOM -1: X=0.25400000 Y=0.25000000 Z=0.38700000 MULT= 4 ISPLIT= 8 -1: X=0.74600000 Y=0.75000000 Z=0.61300000 -1: X=0.75400000 Y=0.25000000 Z=0.11300000 -1: X=0.24600000 Y=0.75000000 Z=0.88700000 Zr NPT= 781 R0=.000010000 RMT= 2.12 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=0.14000000 Y=0.25000000 Z=0.07500000 MULT= 4 ISPLIT= 8 -2: X=0.86000000 Y=0.75000000 Z=0.92500000 -2: X=0.64000000 Y=0.25000000 Z=0.42500000 -2: X=0.36000000 Y=0.75000000 Z=0.57500000 O NPT= 781 R0=.000100000 RMT= 1.91 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.02400000 Y=0.25000000 Z=0.66200000 MULT= 4 ISPLIT= 8 -3: X=0.97600000 Y=0.75000000 Z=0.33800000 -3: X=0.52400000 Y=0.25000000 Z=0.83800000 -3: X=0.47600000 Y=0.75000000 Z=0.16200000 O NPT= 781 R0=.000100000 RMT= 1.91 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000