P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 22.355460 7.728980 21.958618 90.000000 90.000000 90.000000 ATOM -1: X=0.01200000 Y=0.25000000 Z=0.67200000 MULT= 4 ISPLIT= 8 -1: X=0.98800000 Y=0.75000000 Z=0.32800000 -1: X=0.51200000 Y=0.25000000 Z=0.82800000 -1: X=0.48800000 Y=0.75000000 Z=0.17200000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.34300000 Y=0.25000000 Z=0.46600000 MULT= 4 ISPLIT= 8 -2: X=0.65700000 Y=0.75000000 Z=0.53400000 -2: X=0.84300000 Y=0.25000000 Z=0.03400000 -2: X=0.15700000 Y=0.75000000 Z=0.96600000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.37000000 Y=0.25000000 Z=0.05600000 MULT= 4 ISPLIT= 8 -3: X=0.63000000 Y=0.75000000 Z=0.94400000 -3: X=0.87000000 Y=0.25000000 Z=0.44400000 -3: X=0.13000000 Y=0.75000000 Z=0.55600000 Se NPT= 781 R0=.000050000 RMT= 2.50000 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.21300000 Y=0.25000000 Z=0.80700000 MULT= 4 ISPLIT= 8 -4: X=0.78700000 Y=0.75000000 Z=0.19300000 -4: X=0.71300000 Y=0.25000000 Z=0.69300000 -4: X=0.28700000 Y=0.75000000 Z=0.30700000 Se NPT= 781 R0=.000050000 RMT= 2.50000 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.06700000 Y=0.25000000 Z=0.12400000 MULT= 4 ISPLIT= 8 -5: X=0.93300000 Y=0.75000000 Z=0.87600000 -5: X=0.56700000 Y=0.25000000 Z=0.37600000 -5: X=0.43300000 Y=0.75000000 Z=0.62400000 Se NPT= 781 R0=.000050000 RMT= 2.50000 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000