B LATTICE,NONEQUIV.ATOMS 2 141 I41/amd MODE OF CALC=RELA unit=bohr 7.672288 7.672288 25.857123 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.75000000 Z=0.12500000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.25000000 Z=0.87500000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.28800000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.71200000 -2: X=0.00000000 Y=0.75000000 Z=0.53800000 -2: X=0.50000000 Y=0.75000000 Z=0.96200000 Ge NPT= 781 R0=.000050000 RMT= 2.14 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000