B LATTICE,NONEQUIV.ATOMS 2 220 I-43d MODE OF CALC=RELA unit=bohr 15.549234 15.549234 15.549234 90.000000 90.000000 90.000000 ATOM -1: X=0.05100000 Y=0.05100000 Z=0.05100000 MULT= 8 ISPLIT= 4 -1: X=0.30100000 Y=0.69900000 Z=0.19900000 -1: X=0.05100000 Y=0.94900000 Z=0.44900000 -1: X=0.94900000 Y=0.44900000 Z=0.05100000 -1: X=0.19900000 Y=0.69900000 Z=0.80100000 -1: X=0.19900000 Y=0.30100000 Z=0.69900000 -1: X=0.94900000 Y=0.55100000 Z=0.44900000 -1: X=0.30100000 Y=0.30100000 Z=0.30100000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.29600000 Y=0.00000000 Z=0.25000000 MULT=12 ISPLIT= 8 -2: X=0.25000000 Y=0.45400000 Z=0.00000000 -2: X=0.25000000 Y=0.29600000 Z=0.00000000 -2: X=0.70400000 Y=0.50000000 Z=0.25000000 -2: X=0.54600000 Y=0.50000000 Z=0.25000000 -2: X=0.25000000 Y=0.54600000 Z=0.50000000 -2: X=0.75000000 Y=0.20400000 Z=0.00000000 -2: X=0.95400000 Y=0.50000000 Z=0.75000000 -2: X=0.00000000 Y=0.25000000 Z=0.45400000 -2: X=0.00000000 Y=0.25000000 Z=0.29600000 -2: X=0.00000000 Y=0.75000000 Z=0.04600000 -2: X=0.00000000 Y=0.75000000 Z=0.20400000 C NPT= 781 R0=.000100000 RMT= 1.22 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000