P LATTICE,NONEQUIV.ATOMS 5 223 Pm-3n MODE OF CALC=RELA unit=bohr 20.743524 20.743524 20.743524 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 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 -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 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 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 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 ATOM -4: X=0.18368000 Y=0.18368000 Z=0.18368000 MULT=16 ISPLIT= 4 -4: X=0.81632000 Y=0.81632000 Z=0.81632000 -4: X=0.31632000 Y=0.68368000 Z=0.68368000 -4: X=0.68368000 Y=0.31632000 Z=0.31632000 -4: X=0.18368000 Y=0.81632000 Z=0.81632000 -4: X=0.81632000 Y=0.18368000 Z=0.18368000 -4: X=0.81632000 Y=0.81632000 Z=0.18368000 -4: X=0.18368000 Y=0.18368000 Z=0.81632000 -4: X=0.68368000 Y=0.68368000 Z=0.31632000 -4: X=0.31632000 Y=0.31632000 Z=0.68368000 -4: X=0.68368000 Y=0.31632000 Z=0.68368000 -4: X=0.31632000 Y=0.68368000 Z=0.31632000 -4: X=0.81632000 Y=0.18368000 Z=0.81632000 -4: X=0.18368000 Y=0.81632000 Z=0.18368000 -4: X=0.31632000 Y=0.31632000 Z=0.31632000 -4: X=0.68368000 Y=0.68368000 Z=0.68368000 Ge NPT= 781 R0=.000050000 RMT= 2.36 Z: 32.00000 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=0.11540000 Z=0.30110000 MULT=24 ISPLIT= 8 -5: X=0.00000000 Y=0.88460000 Z=0.69890000 -5: X=0.38460000 Y=0.50000000 Z=0.80110000 -5: X=0.61540000 Y=0.50000000 Z=0.19890000 -5: X=0.30110000 Y=0.00000000 Z=0.11540000 -5: X=0.69890000 Y=0.00000000 Z=0.88460000 -5: X=0.00000000 Y=0.88460000 Z=0.30110000 -5: X=0.00000000 Y=0.11540000 Z=0.69890000 -5: X=0.50000000 Y=0.80110000 Z=0.61540000 -5: X=0.50000000 Y=0.19890000 Z=0.38460000 -5: X=0.61540000 Y=0.50000000 Z=0.80110000 -5: X=0.38460000 Y=0.50000000 Z=0.19890000 -5: X=0.69890000 Y=0.00000000 Z=0.11540000 -5: X=0.30110000 Y=0.00000000 Z=0.88460000 -5: X=0.50000000 Y=0.19890000 Z=0.61540000 -5: X=0.50000000 Y=0.80110000 Z=0.38460000 -5: X=0.80110000 Y=0.38460000 Z=0.50000000 -5: X=0.19890000 Y=0.61540000 Z=0.50000000 -5: X=0.11540000 Y=0.30110000 Z=0.00000000 -5: X=0.88460000 Y=0.69890000 Z=0.00000000 -5: X=0.80110000 Y=0.61540000 Z=0.50000000 -5: X=0.19890000 Y=0.38460000 Z=0.50000000 -5: X=0.88460000 Y=0.30110000 Z=0.00000000 -5: X=0.11540000 Y=0.69890000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 2.36 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000