B LATTICE,NONEQUIV.ATOMS 9 139 I4/mmm MODE OF CALC=RELA unit=bohr 19.689057 19.689057 28.296759 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25070000 Z=0.31020000 MULT= 8 ISPLIT= 8 -1: X=0.00000000 Y=0.74930000 Z=0.68980000 -1: X=0.74930000 Y=0.00000000 Z=0.31020000 -1: X=0.25070000 Y=0.00000000 Z=0.68980000 -1: X=0.00000000 Y=0.74930000 Z=0.31020000 -1: X=0.00000000 Y=0.25070000 Z=0.68980000 -1: X=0.25070000 Y=0.00000000 Z=0.31020000 -1: X=0.74930000 Y=0.00000000 Z=0.68980000 Sc NPT= 781 R0=.000050000 RMT= 2.44 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.33560000 Z=0.10240000 MULT= 8 ISPLIT= 8 -2: X=0.00000000 Y=0.66440000 Z=0.89760000 -2: X=0.66440000 Y=0.00000000 Z=0.10240000 -2: X=0.33560000 Y=0.00000000 Z=0.89760000 -2: X=0.00000000 Y=0.66440000 Z=0.10240000 -2: X=0.00000000 Y=0.33560000 Z=0.89760000 -2: X=0.33560000 Y=0.00000000 Z=0.10240000 -2: X=0.66440000 Y=0.00000000 Z=0.89760000 Sc NPT= 781 R0=.000050000 RMT= 2.44 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.32720000 Y=0.32720000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.67280000 Y=0.67280000 Z=0.00000000 -3: X=0.67280000 Y=0.32720000 Z=0.00000000 -3: X=0.32720000 Y=0.67280000 Z=0.00000000 Sc NPT= 781 R0=.000050000 RMT= 2.44 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.16880000 MULT= 2 ISPLIT=-2 -4: X=0.00000000 Y=0.00000000 Z=0.83120000 Sc NPT= 781 R0=.000050000 RMT= 2.44 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.12700000 Y=0.12700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.87300000 Y=0.87300000 Z=0.00000000 -5: X=0.87300000 Y=0.12700000 Z=0.00000000 -5: X=0.12700000 Y=0.87300000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 2.49 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.20470000 Y=0.20470000 Z=0.17110000 MULT= 8 ISPLIT= 8 -6: X=0.79530000 Y=0.79530000 Z=0.82890000 -6: X=0.79530000 Y=0.20470000 Z=0.17110000 -6: X=0.20470000 Y=0.79530000 Z=0.82890000 -6: X=0.79530000 Y=0.79530000 Z=0.17110000 -6: X=0.20470000 Y=0.20470000 Z=0.82890000 -6: X=0.20470000 Y=0.79530000 Z=0.17110000 -6: X=0.79530000 Y=0.20470000 Z=0.82890000 Ge NPT= 781 R0=.000050000 RMT= 2.44 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -7: X=0.14700000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.85300000 Y=0.50000000 Z=0.00000000 -7: X=0.50000000 Y=0.14700000 Z=0.00000000 -7: X=0.50000000 Y=0.85300000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 2.44 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -8: X=0.00000000 Y=0.00000000 Z=0.38150000 MULT= 2 ISPLIT=-2 -8: X=0.00000000 Y=0.00000000 Z=0.61850000 Ge NPT= 781 R0=.000050000 RMT= 2.44 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -9: X=0.00000000 Y=0.50000000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.44 Z: 32.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000