P LATTICE,NONEQUIV.ATOMS 7 221 Pm-3m MODE OF CALC=RELA unit=bohr 20.038656 20.038656 20.038656 90.000000 90.000000 90.000000 ATOM -1: X=0.14800000 Y=0.14800000 Z=0.35000000 MULT=24 ISPLIT= 8 -1: X=0.85200000 Y=0.85200000 Z=0.65000000 -1: X=0.85200000 Y=0.14800000 Z=0.35000000 -1: X=0.14800000 Y=0.85200000 Z=0.65000000 -1: X=0.35000000 Y=0.14800000 Z=0.14800000 -1: X=0.65000000 Y=0.85200000 Z=0.85200000 -1: X=0.85200000 Y=0.85200000 Z=0.35000000 -1: X=0.14800000 Y=0.14800000 Z=0.65000000 -1: X=0.85200000 Y=0.35000000 Z=0.14800000 -1: X=0.14800000 Y=0.65000000 Z=0.85200000 -1: X=0.14800000 Y=0.85200000 Z=0.35000000 -1: X=0.85200000 Y=0.14800000 Z=0.65000000 -1: X=0.65000000 Y=0.85200000 Z=0.14800000 -1: X=0.35000000 Y=0.14800000 Z=0.85200000 -1: X=0.14800000 Y=0.65000000 Z=0.14800000 -1: X=0.85200000 Y=0.35000000 Z=0.85200000 -1: X=0.35000000 Y=0.85200000 Z=0.85200000 -1: X=0.65000000 Y=0.14800000 Z=0.14800000 -1: X=0.14800000 Y=0.35000000 Z=0.85200000 -1: X=0.85200000 Y=0.65000000 Z=0.14800000 -1: X=0.65000000 Y=0.14800000 Z=0.85200000 -1: X=0.35000000 Y=0.85200000 Z=0.14800000 -1: X=0.85200000 Y=0.65000000 Z=0.85200000 -1: X=0.14800000 Y=0.35000000 Z=0.14800000 Pd NPT= 781 R0=.000010000 RMT= 2.33 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.26200000 Y=0.50000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -2: X=0.73800000 Y=0.50000000 Z=0.50000000 -2: X=0.50000000 Y=0.26200000 Z=0.50000000 -2: X=0.50000000 Y=0.73800000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.26200000 -2: X=0.50000000 Y=0.50000000 Z=0.73800000 Pd NPT= 781 R0=.000010000 RMT= 2.33 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 3 ISPLIT=-2 -3: X=0.50000000 Y=0.00000000 Z=0.50000000 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.33 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM 4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Pd NPT= 781 R0=.000010000 RMT= 2.33 Z: 46.00000 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=0.33200000 Z=0.33200000 MULT=12 ISPLIT= 8 -5: X=0.00000000 Y=0.66800000 Z=0.66800000 -5: X=0.66800000 Y=0.00000000 Z=0.33200000 -5: X=0.33200000 Y=0.00000000 Z=0.66800000 -5: X=0.33200000 Y=0.00000000 Z=0.33200000 -5: X=0.66800000 Y=0.00000000 Z=0.66800000 -5: X=0.00000000 Y=0.66800000 Z=0.33200000 -5: X=0.00000000 Y=0.33200000 Z=0.66800000 -5: X=0.33200000 Y=0.66800000 Z=0.00000000 -5: X=0.66800000 Y=0.33200000 Z=0.00000000 -5: X=0.33200000 Y=0.33200000 Z=0.00000000 -5: X=0.66800000 Y=0.66800000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068 ATOM -6: X=0.50000000 Y=0.27000000 Z=0.27000000 MULT=12 ISPLIT= 8 -6: X=0.50000000 Y=0.73000000 Z=0.73000000 -6: X=0.73000000 Y=0.50000000 Z=0.27000000 -6: X=0.27000000 Y=0.50000000 Z=0.73000000 -6: X=0.27000000 Y=0.50000000 Z=0.27000000 -6: X=0.73000000 Y=0.50000000 Z=0.73000000 -6: X=0.50000000 Y=0.73000000 Z=0.27000000 -6: X=0.50000000 Y=0.27000000 Z=0.73000000 -6: X=0.27000000 Y=0.73000000 Z=0.50000000 -6: X=0.73000000 Y=0.27000000 Z=0.50000000 -6: X=0.27000000 Y=0.27000000 Z=0.50000000 -6: X=0.73000000 Y=0.73000000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068 ATOM -7: X=0.24300000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -7: X=0.75700000 Y=0.00000000 Z=0.00000000 -7: X=0.00000000 Y=0.24300000 Z=0.00000000 -7: X=0.00000000 Y=0.75700000 Z=0.00000000 -7: X=0.00000000 Y=0.00000000 Z=0.24300000 -7: X=0.00000000 Y=0.00000000 Z=0.75700000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000