F LATTICE,NONEQUIV.ATOMS 5 227 Fd-3m MODE OF CALC=RELA unit=bohr 29.253905 29.253905 29.253905 90.000000 90.000000 90.000000 ATOM -1: X=0.06783000 Y=0.06783000 Z=0.37038000 MULT=24 ISPLIT= 8 -1: X=0.93217000 Y=0.93217000 Z=0.62962000 -1: X=0.93217000 Y=0.31783000 Z=0.62038000 -1: X=0.06783000 Y=0.18217000 Z=0.87962000 -1: X=0.37038000 Y=0.06783000 Z=0.06783000 -1: X=0.62962000 Y=0.93217000 Z=0.93217000 -1: X=0.18217000 Y=0.18217000 Z=0.37038000 -1: X=0.31783000 Y=0.31783000 Z=0.62962000 -1: X=0.93217000 Y=0.62038000 Z=0.31783000 -1: X=0.06783000 Y=0.87962000 Z=0.18217000 -1: X=0.31783000 Y=0.93217000 Z=0.62038000 -1: X=0.18217000 Y=0.06783000 Z=0.87962000 -1: X=0.87962000 Y=0.18217000 Z=0.06783000 -1: X=0.62038000 Y=0.31783000 Z=0.93217000 -1: X=0.31783000 Y=0.62962000 Z=0.31783000 -1: X=0.18217000 Y=0.37038000 Z=0.18217000 -1: X=0.37038000 Y=0.18217000 Z=0.18217000 -1: X=0.62962000 Y=0.31783000 Z=0.31783000 -1: X=0.31783000 Y=0.62038000 Z=0.93217000 -1: X=0.18217000 Y=0.87962000 Z=0.06783000 -1: X=0.87962000 Y=0.06783000 Z=0.18217000 -1: X=0.62038000 Y=0.93217000 Z=0.31783000 -1: X=0.93217000 Y=0.62962000 Z=0.93217000 -1: X=0.06783000 Y=0.37038000 Z=0.06783000 Ge NPT= 781 R0=.000050000 RMT= 2.33 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 -2: X=0.21772000 Y=0.21772000 Z=0.21772000 MULT= 8 ISPLIT= 4 -2: X=0.78228000 Y=0.78228000 Z=0.78228000 -2: X=0.78228000 Y=0.46772000 Z=0.46772000 -2: X=0.21772000 Y=0.03228000 Z=0.03228000 -2: X=0.03228000 Y=0.03228000 Z=0.21772000 -2: X=0.46772000 Y=0.46772000 Z=0.78228000 -2: X=0.46772000 Y=0.78228000 Z=0.46772000 -2: X=0.03228000 Y=0.21772000 Z=0.03228000 Ge NPT= 781 R0=.000050000 RMT= 2.33 Z: 32.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM 3: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 2 3: X=0.87500000 Y=0.87500000 Z=0.87500000 Ge NPT= 781 R0=.000050000 RMT= 2.33 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 -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -4: X=0.00000000 Y=0.25000000 Z=0.25000000 -4: X=0.25000000 Y=0.25000000 Z=0.00000000 -4: X=0.25000000 Y=0.00000000 Z=0.25000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM 5: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 2 ISPLIT= 2 5: X=0.62500000 Y=0.62500000 Z=0.62500000 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