B LATTICE,NONEQUIV.ATOMS 4 140 I4/mcm MODE OF CALC=RELA unit=bohr 11.980864 11.980864 21.561775 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 2.34 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16500000 Y=0.66500000 Z=0.14500000 MULT= 8 ISPLIT= 8 -2: X=0.83500000 Y=0.33500000 Z=0.85500000 -2: X=0.33500000 Y=0.16500000 Z=0.14500000 -2: X=0.66500000 Y=0.83500000 Z=0.85500000 -2: X=0.83500000 Y=0.33500000 Z=0.14500000 -2: X=0.16500000 Y=0.66500000 Z=0.85500000 -2: X=0.66500000 Y=0.83500000 Z=0.14500000 -2: X=0.33500000 Y=0.16500000 Z=0.85500000 Nb NPT= 781 R0=.000010000 RMT= 2.34 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.75000000 B NPT= 781 R0=.000100000 RMT= 2.18 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.62500000 Y=0.12500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.37500000 Y=0.87500000 Z=0.00000000 -4: X=0.87500000 Y=0.62500000 Z=0.00000000 -4: X=0.12500000 Y=0.37500000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 2.11 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000