P LATTICE,NONEQUIV.ATOMS 2 223 Pm-3n MODE OF CALC=RELA unit=bohr 9.599809 9.599809 9.599809 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 2 1: X=0.50000000 Y=0.50000000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -2: X=0.75000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.75000000 Z=0.00000000 -2: X=0.50000000 Y=0.25000000 Z=0.00000000 -2: X=0.00000000 Y=0.50000000 Z=0.75000000 -2: X=0.00000000 Y=0.50000000 Z=0.25000000 Mo NPT= 781 R0=.000010000 RMT= 2.39 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000