F LATTICE,NONEQUIV.ATOMS 4 216 F-43m MODE OF CALC=RELA unit=bohr 14.318455 14.318455 14.318455 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Te NPT= 781 R0=.000010000 RMT= 1.94 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.37300000 Y=0.37300000 Z=0.37300000 MULT= 4 ISPLIT= 4 -2: X=0.37300000 Y=0.62700000 Z=0.62700000 -2: X=0.62700000 Y=0.62700000 Z=0.37300000 -2: X=0.62700000 Y=0.37300000 Z=0.62700000 Be NPT= 781 R0=.000100000 RMT= 1.40 Z: 4.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.25320000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -3: X=0.00000000 Y=0.74680000 Z=0.00000000 -3: X=0.00000000 Y=0.25320000 Z=0.00000000 -3: X=0.74680000 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.00000000 Z=0.74680000 -3: X=0.00000000 Y=0.00000000 Z=0.25320000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM 4: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 1 ISPLIT= 2 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000