B LATTICE,NONEQUIV.ATOMS 2 141 I41/amd MODE OF CALC=RELA unit=bohr 9.012104 9.012104 27.848894 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 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 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=0.29178000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.70822000 -2: X=0.00000000 Y=0.75000000 Z=0.54178000 -2: X=0.50000000 Y=0.75000000 Z=0.95822000 Ge NPT= 781 R0=.000050000 RMT= 2.30 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000