P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 16.967851 4.716756 7.772444 90.000000 90.000000 90.000000 ATOM -1: X=0.30480000 Y=0.25000000 Z=0.92450000 MULT= 4 ISPLIT= 8 -1: X=0.69520000 Y=0.75000000 Z=0.07550000 -1: X=0.80480000 Y=0.25000000 Z=0.57550000 -1: X=0.19520000 Y=0.75000000 Z=0.42450000 C NPT= 781 R0=.000100000 RMT= 1.40 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.18950000 Y=0.25000000 Z=0.19900000 MULT= 4 ISPLIT= 8 -2: X=0.81050000 Y=0.75000000 Z=0.80100000 -2: X=0.68950000 Y=0.25000000 Z=0.30100000 -2: X=0.31050000 Y=0.75000000 Z=0.69900000 C NPT= 781 R0=.000100000 RMT= 1.40 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.02070000 Y=0.25000000 Z=0.09140000 MULT= 4 ISPLIT= 8 -3: X=0.97930000 Y=0.75000000 Z=0.90860000 -3: X=0.52070000 Y=0.25000000 Z=0.40860000 -3: X=0.47930000 Y=0.75000000 Z=0.59140000 C NPT= 781 R0=.000100000 RMT= 1.40 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.46330000 Y=0.25000000 Z=0.06840000 MULT= 4 ISPLIT= 8 -4: X=0.53670000 Y=0.75000000 Z=0.93160000 -4: X=0.96330000 Y=0.25000000 Z=0.43160000 -4: X=0.03670000 Y=0.75000000 Z=0.56840000 C NPT= 781 R0=.000100000 RMT= 1.40 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000