P LATTICE,NONEQUIV.ATOMS 5 223 Pm-3n MODE OF CALC=RELA unit=bohr 22.733405 22.733405 22.733405 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.50000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -1: X=0.75000000 Y=0.50000000 Z=0.00000000 -1: X=0.00000000 Y=0.75000000 Z=0.50000000 -1: X=0.00000000 Y=0.25000000 Z=0.50000000 -1: X=0.50000000 Y=0.00000000 Z=0.75000000 -1: X=0.50000000 Y=0.00000000 Z=0.25000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 ATOM -2: X=0.18300000 Y=0.18300000 Z=0.18300000 MULT=16 ISPLIT= 4 -2: X=0.81700000 Y=0.81700000 Z=0.81700000 -2: X=0.31700000 Y=0.68300000 Z=0.68300000 -2: X=0.68300000 Y=0.31700000 Z=0.31700000 -2: X=0.18300000 Y=0.81700000 Z=0.81700000 -2: X=0.81700000 Y=0.18300000 Z=0.18300000 -2: X=0.81700000 Y=0.81700000 Z=0.18300000 -2: X=0.18300000 Y=0.18300000 Z=0.81700000 -2: X=0.68300000 Y=0.68300000 Z=0.31700000 -2: X=0.31700000 Y=0.31700000 Z=0.68300000 -2: X=0.68300000 Y=0.31700000 Z=0.68300000 -2: X=0.31700000 Y=0.68300000 Z=0.31700000 -2: X=0.81700000 Y=0.18300000 Z=0.81700000 -2: X=0.18300000 Y=0.81700000 Z=0.18300000 -2: X=0.31700000 Y=0.31700000 Z=0.31700000 -2: X=0.68300000 Y=0.68300000 Z=0.68300000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.00000000 Y=0.11800000 Z=0.31000000 MULT=24 ISPLIT= 8 -3: X=0.00000000 Y=0.88200000 Z=0.69000000 -3: X=0.38200000 Y=0.50000000 Z=0.81000000 -3: X=0.61800000 Y=0.50000000 Z=0.19000000 -3: X=0.31000000 Y=0.00000000 Z=0.11800000 -3: X=0.69000000 Y=0.00000000 Z=0.88200000 -3: X=0.00000000 Y=0.88200000 Z=0.31000000 -3: X=0.00000000 Y=0.11800000 Z=0.69000000 -3: X=0.50000000 Y=0.81000000 Z=0.61800000 -3: X=0.50000000 Y=0.19000000 Z=0.38200000 -3: X=0.61800000 Y=0.50000000 Z=0.81000000 -3: X=0.38200000 Y=0.50000000 Z=0.19000000 -3: X=0.69000000 Y=0.00000000 Z=0.11800000 -3: X=0.31000000 Y=0.00000000 Z=0.88200000 -3: X=0.50000000 Y=0.19000000 Z=0.61800000 -3: X=0.50000000 Y=0.81000000 Z=0.38200000 -3: X=0.81000000 Y=0.38200000 Z=0.50000000 -3: X=0.19000000 Y=0.61800000 Z=0.50000000 -3: X=0.11800000 Y=0.31000000 Z=0.00000000 -3: X=0.88200000 Y=0.69000000 Z=0.00000000 -3: X=0.81000000 Y=0.61800000 Z=0.50000000 -3: X=0.19000000 Y=0.38200000 Z=0.50000000 -3: X=0.88200000 Y=0.31000000 Z=0.00000000 -3: X=0.11800000 Y=0.69000000 Z=0.00000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM 4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 2 4: X=0.50000000 Y=0.50000000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -5: X=0.75000000 Y=0.00000000 Z=0.50000000 -5: X=0.50000000 Y=0.75000000 Z=0.00000000 -5: X=0.50000000 Y=0.25000000 Z=0.00000000 -5: X=0.00000000 Y=0.50000000 Z=0.75000000 -5: X=0.00000000 Y=0.50000000 Z=0.25000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000