P LATTICE,NONEQUIV.ATOMS 5 221 Pm-3m MODE OF CALC=RELA unit=bohr 17.648152 17.648152 17.648152 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 3 ISPLIT=15 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 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 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.34600000 Y=0.34600000 Z=0.34600000 MULT= 8 ISPLIT=15 -3: X=0.65400000 Y=0.65400000 Z=0.65400000 -3: X=0.65400000 Y=0.34600000 Z=0.34600000 -3: X=0.34600000 Y=0.65400000 Z=0.65400000 -3: X=0.65400000 Y=0.65400000 Z=0.34600000 -3: X=0.34600000 Y=0.34600000 Z=0.65400000 -3: X=0.34600000 Y=0.65400000 Z=0.34600000 -3: X=0.65400000 Y=0.34600000 Z=0.65400000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50000000 Y=0.15400000 Z=0.15400000 MULT=12 ISPLIT=15 -4: X=0.50000000 Y=0.84600000 Z=0.84600000 -4: X=0.84600000 Y=0.50000000 Z=0.15400000 -4: X=0.15400000 Y=0.50000000 Z=0.84600000 -4: X=0.15400000 Y=0.50000000 Z=0.15400000 -4: X=0.84600000 Y=0.50000000 Z=0.84600000 -4: X=0.50000000 Y=0.84600000 Z=0.15400000 -4: X=0.50000000 Y=0.15400000 Z=0.84600000 -4: X=0.15400000 Y=0.84600000 Z=0.50000000 -4: X=0.84600000 Y=0.15400000 Z=0.50000000 -4: X=0.15400000 Y=0.15400000 Z=0.50000000 -4: X=0.84600000 Y=0.84600000 Z=0.50000000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.23200000 Z=0.23200000 MULT=12 ISPLIT=15 -5: X=0.00000000 Y=0.76800000 Z=0.76800000 -5: X=0.76800000 Y=0.00000000 Z=0.23200000 -5: X=0.23200000 Y=0.00000000 Z=0.76800000 -5: X=0.23200000 Y=0.00000000 Z=0.23200000 -5: X=0.76800000 Y=0.00000000 Z=0.76800000 -5: X=0.00000000 Y=0.76800000 Z=0.23200000 -5: X=0.00000000 Y=0.23200000 Z=0.76800000 -5: X=0.23200000 Y=0.76800000 Z=0.00000000 -5: X=0.76800000 Y=0.23200000 Z=0.00000000 -5: X=0.23200000 Y=0.23200000 Z=0.00000000 -5: X=0.76800000 Y=0.76800000 Z=0.00000000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000