F LATTICE,NONEQUIV.ATOMS 4 227 Fd-3m MODE OF CALC=RELA unit=bohr 19.526540 19.526540 19.526540 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -1: X=0.00000000 Y=0.25000000 Z=0.25000000 -1: X=0.25000000 Y=0.25000000 Z=0.00000000 -1: X=0.25000000 Y=0.00000000 Z=0.25000000 Hg NPT= 781 R0=.000005000 RMT= 2.31 Z: 80.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 4 ISPLIT= 4 -2: X=0.50000000 Y=0.75000000 Z=0.75000000 -2: X=0.75000000 Y=0.75000000 Z=0.50000000 -2: X=0.75000000 Y=0.50000000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 1.93 Z: 30.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.43210000 Y=0.12500000 Z=0.12500000 MULT=12 ISPLIT= 8 -3: X=0.56790000 Y=0.87500000 Z=0.87500000 -3: X=0.87500000 Y=0.68210000 Z=0.37500000 -3: X=0.12500000 Y=0.81790000 Z=0.12500000 -3: X=0.12500000 Y=0.43210000 Z=0.12500000 -3: X=0.87500000 Y=0.56790000 Z=0.87500000 -3: X=0.81790000 Y=0.12500000 Z=0.12500000 -3: X=0.68210000 Y=0.37500000 Z=0.87500000 -3: X=0.37500000 Y=0.87500000 Z=0.68210000 -3: X=0.12500000 Y=0.12500000 Z=0.81790000 -3: X=0.12500000 Y=0.12500000 Z=0.43210000 -3: X=0.87500000 Y=0.87500000 Z=0.56790000 F NPT= 781 R0=.000100000 RMT= 1.75 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM 4: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 2 4: X=0.87500000 Y=0.87500000 Z=0.87500000 O NPT= 781 R0=.000100000 RMT= 1.89 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000