P LATTICE,NONEQUIV.ATOMS 2 224 Pn-3m MODE OF CALC=RELA unit=bohr 10.440737 10.440737 10.440737 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -1: X=0.00000000 Y=0.50000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 Bi NPT= 781 R0=.000005000 RMT= 2.47 Z: 83.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.25000000 Y=0.75000000 Z=0.75000000 MULT= 6 ISPLIT=-2 -2: X=0.75000000 Y=0.25000000 Z=0.25000000 -2: X=0.25000000 Y=0.75000000 Z=0.25000000 -2: X=0.75000000 Y=0.25000000 Z=0.75000000 -2: X=0.25000000 Y=0.25000000 Z=0.75000000 -2: X=0.75000000 Y=0.75000000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 2.02 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000