P LATTICE,NONEQUIV.ATOMS 2 221 Pm-3m MODE OF CALC=RELA unit=bohr 7.269776 7.269776 7.269776 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT=15 Th NPT= 781 R0=.000005000 RMT= 2.00000 Z: 90.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 Sb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000