P LATTICE,NONEQUIV.ATOMS 2 215 P-43m MODE OF CALC=RELA unit=bohr 6.481761 6.481761 6.481761 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT=-2 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 C NPT= 781 R0=.000100000 RMT= 1.35 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.24600000 Y=0.24600000 Z=0.24600000 MULT= 4 ISPLIT= 4 -2: X=0.24600000 Y=0.75400000 Z=0.75400000 -2: X=0.75400000 Y=0.75400000 Z=0.24600000 -2: X=0.75400000 Y=0.24600000 Z=0.75400000 N NPT= 781 R0=.000100000 RMT= 1.42 Z: 7.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503