B LATTICE,NONEQUIV.ATOMS 2 140 I4/mcm MODE OF CALC=RELA unit=bohr 14.010430 14.010430 11.491425 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16400000 Y=0.66400000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.83600000 Y=0.33600000 Z=0.00000000 -2: X=0.33600000 Y=0.16400000 Z=0.00000000 -2: X=0.66400000 Y=0.83600000 Z=0.00000000 Th NPT= 781 R0=.000005000 RMT= 2.00000 Z: 90.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000