P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.092358 6.510107 16.145820 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.32800000 MULT= 4 ISPLIT= 8 -1: X=0.75000000 Y=0.75000000 Z=0.67200000 -1: X=0.75000000 Y=0.25000000 Z=0.17200000 -1: X=0.25000000 Y=0.75000000 Z=0.82800000 W NPT= 781 R0=.000005000 RMT= 2.46 Z: 74.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.13500000 Y=0.25000000 Z=0.04100000 MULT= 4 ISPLIT= 8 -2: X=0.86500000 Y=0.75000000 Z=0.95900000 -2: X=0.63500000 Y=0.25000000 Z=0.45900000 -2: X=0.36500000 Y=0.75000000 Z=0.54100000 Ge NPT= 781 R0=.000050000 RMT= 2.34 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.06300000 Y=0.25000000 Z=0.63200000 MULT= 4 ISPLIT= 8 -3: X=0.93700000 Y=0.75000000 Z=0.36800000 -3: X=0.56300000 Y=0.25000000 Z=0.86800000 -3: X=0.43700000 Y=0.75000000 Z=0.13200000 Ge NPT= 781 R0=.000050000 RMT= 2.34 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000