B LATTICE,NONEQUIV.ATOMS 2 220 I-43d MODE OF CALC=RELA unit=bohr 17.680845 17.680845 17.680845 90.000000 90.000000 90.000000 ATOM -1: X=0.06450000 Y=0.06450000 Z=0.06450000 MULT= 8 ISPLIT=15 -1: X=0.31450000 Y=0.68550000 Z=0.18550000 -1: X=0.06450000 Y=0.93550000 Z=0.43550000 -1: X=0.93550000 Y=0.43550000 Z=0.06450000 -1: X=0.18550000 Y=0.68550000 Z=0.81450000 -1: X=0.18550000 Y=0.31450000 Z=0.68550000 -1: X=0.93550000 Y=0.56450000 Z=0.43550000 -1: X=0.31450000 Y=0.31450000 Z=0.31450000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.37500000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT=15 -2: X=0.25000000 Y=0.37500000 Z=0.00000000 -2: X=0.62500000 Y=0.50000000 Z=0.25000000 -2: X=0.25000000 Y=0.62500000 Z=0.50000000 -2: X=0.00000000 Y=0.25000000 Z=0.37500000 -2: X=0.00000000 Y=0.75000000 Z=0.12500000 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