F LATTICE,NONEQUIV.ATOMS 4 227 Fd-3m MODE OF CALC=RELA unit=bohr 30.762852 30.762852 30.762852 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 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.39870000 Y=0.12500000 Z=0.12500000 MULT=12 ISPLIT= 8 -2: X=0.60130000 Y=0.87500000 Z=0.87500000 -2: X=0.87500000 Y=0.64870000 Z=0.37500000 -2: X=0.12500000 Y=0.85130000 Z=0.12500000 -2: X=0.12500000 Y=0.39870000 Z=0.12500000 -2: X=0.87500000 Y=0.60130000 Z=0.87500000 -2: X=0.85130000 Y=0.12500000 Z=0.12500000 -2: X=0.64870000 Y=0.37500000 Z=0.87500000 -2: X=0.37500000 Y=0.87500000 Z=0.64870000 -2: X=0.12500000 Y=0.12500000 Z=0.85130000 -2: X=0.12500000 Y=0.12500000 Z=0.39870000 -2: X=0.87500000 Y=0.87500000 Z=0.60130000 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=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 2 3: X=0.87500000 Y=0.87500000 Z=0.87500000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.22780000 Y=0.22780000 Z=0.22780000 MULT= 8 ISPLIT= 4 -4: X=0.77220000 Y=0.77220000 Z=0.77220000 -4: X=0.77220000 Y=0.47780000 Z=0.47780000 -4: X=0.22780000 Y=0.02220000 Z=0.02220000 -4: X=0.02220000 Y=0.02220000 Z=0.22780000 -4: X=0.47780000 Y=0.47780000 Z=0.77220000 -4: X=0.47780000 Y=0.77220000 Z=0.47780000 -4: X=0.02220000 Y=0.22780000 Z=0.02220000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503