P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 11.206076 19.804330 13.284775 90.000000 90.000000 90.000000 ATOM -1: X=0.22700000 Y=0.25000000 Z=0.65980000 MULT= 4 ISPLIT= 8 -1: X=0.77300000 Y=0.75000000 Z=0.34020000 -1: X=0.72700000 Y=0.25000000 Z=0.84020000 -1: X=0.27300000 Y=0.75000000 Z=0.15980000 Zr NPT= 781 R0=.000010000 RMT= 1.89 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=0.26400000 Y=0.08570000 Z=0.11430000 MULT= 8 ISPLIT= 8 -2: X=0.73600000 Y=0.91430000 Z=0.88570000 -2: X=0.76400000 Y=0.08570000 Z=0.38570000 -2: X=0.23600000 Y=0.91430000 Z=0.61430000 -2: X=0.23600000 Y=0.58570000 Z=0.61430000 -2: X=0.76400000 Y=0.41430000 Z=0.38570000 -2: X=0.73600000 Y=0.58570000 Z=0.88570000 -2: X=0.26400000 Y=0.41430000 Z=0.11430000 K NPT= 781 R0=.000050000 RMT= 2.48 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.17500000 Y=0.25000000 Z=0.39000000 MULT= 4 ISPLIT= 8 -3: X=0.82500000 Y=0.75000000 Z=0.61000000 -3: X=0.67500000 Y=0.25000000 Z=0.11000000 -3: X=0.32500000 Y=0.75000000 Z=0.89000000 O NPT= 781 R0=.000100000 RMT= 1.71 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 -4: X=0.01500000 Y=0.62100000 Z=0.23400000 MULT= 8 ISPLIT= 8 -4: X=0.98500000 Y=0.37900000 Z=0.76600000 -4: X=0.51500000 Y=0.62100000 Z=0.26600000 -4: X=0.48500000 Y=0.37900000 Z=0.73400000 -4: X=0.48500000 Y=0.12100000 Z=0.73400000 -4: X=0.51500000 Y=0.87900000 Z=0.26600000 -4: X=0.98500000 Y=0.12100000 Z=0.76600000 -4: X=0.01500000 Y=0.87900000 Z=0.23400000 O NPT= 781 R0=.000100000 RMT= 1.71 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000