P LATTICE,NONEQUIV.ATOMS 5 223 Pm-3n MODE OF CALC=RELA unit=bohr 22.858127 22.858127 22.858127 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 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 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 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 ATOM -3: X=0.25000000 Y=0.50000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -3: X=0.75000000 Y=0.50000000 Z=0.00000000 -3: X=0.00000000 Y=0.75000000 Z=0.50000000 -3: X=0.00000000 Y=0.25000000 Z=0.50000000 -3: X=0.50000000 Y=0.00000000 Z=0.75000000 -3: 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 -4: X=0.18500000 Y=0.18500000 Z=0.18500000 MULT=16 ISPLIT= 4 -4: X=0.81500000 Y=0.81500000 Z=0.81500000 -4: X=0.31500000 Y=0.68500000 Z=0.68500000 -4: X=0.68500000 Y=0.31500000 Z=0.31500000 -4: X=0.18500000 Y=0.81500000 Z=0.81500000 -4: X=0.81500000 Y=0.18500000 Z=0.18500000 -4: X=0.81500000 Y=0.81500000 Z=0.18500000 -4: X=0.18500000 Y=0.18500000 Z=0.81500000 -4: X=0.68500000 Y=0.68500000 Z=0.31500000 -4: X=0.31500000 Y=0.31500000 Z=0.68500000 -4: X=0.68500000 Y=0.31500000 Z=0.68500000 -4: X=0.31500000 Y=0.68500000 Z=0.31500000 -4: X=0.81500000 Y=0.18500000 Z=0.81500000 -4: X=0.18500000 Y=0.81500000 Z=0.18500000 -4: X=0.31500000 Y=0.31500000 Z=0.31500000 -4: X=0.68500000 Y=0.68500000 Z=0.68500000 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 -5: X=0.00000000 Y=0.11800000 Z=0.30900000 MULT=24 ISPLIT= 8 -5: X=0.00000000 Y=0.88200000 Z=0.69100000 -5: X=0.38200000 Y=0.50000000 Z=0.80900000 -5: X=0.61800000 Y=0.50000000 Z=0.19100000 -5: X=0.30900000 Y=0.00000000 Z=0.11800000 -5: X=0.69100000 Y=0.00000000 Z=0.88200000 -5: X=0.00000000 Y=0.88200000 Z=0.30900000 -5: X=0.00000000 Y=0.11800000 Z=0.69100000 -5: X=0.50000000 Y=0.80900000 Z=0.61800000 -5: X=0.50000000 Y=0.19100000 Z=0.38200000 -5: X=0.61800000 Y=0.50000000 Z=0.80900000 -5: X=0.38200000 Y=0.50000000 Z=0.19100000 -5: X=0.69100000 Y=0.00000000 Z=0.11800000 -5: X=0.30900000 Y=0.00000000 Z=0.88200000 -5: X=0.50000000 Y=0.19100000 Z=0.61800000 -5: X=0.50000000 Y=0.80900000 Z=0.38200000 -5: X=0.80900000 Y=0.38200000 Z=0.50000000 -5: X=0.19100000 Y=0.61800000 Z=0.50000000 -5: X=0.11800000 Y=0.30900000 Z=0.00000000 -5: X=0.88200000 Y=0.69100000 Z=0.00000000 -5: X=0.80900000 Y=0.61800000 Z=0.50000000 -5: X=0.19100000 Y=0.38200000 Z=0.50000000 -5: X=0.88200000 Y=0.30900000 Z=0.00000000 -5: X=0.11800000 Y=0.69100000 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