F LATTICE,NONEQUIV.ATOMS 4 216 F-43m MODE OF CALC=RELA unit=bohr 12.666834 12.666834 12.666834 90.000000 90.000000 90.000000 ATOM -1: X=0.57280000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.25000000 Y=0.42720000 Z=0.75000000 -1: X=0.25000000 Y=0.57280000 Z=0.25000000 -1: X=0.42720000 Y=0.75000000 Z=0.25000000 -1: X=0.75000000 Y=0.25000000 Z=0.42720000 -1: X=0.25000000 Y=0.25000000 Z=0.57280000 B NPT= 781 R0=.000100000 RMT= 1.58 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -2: X=0.40340000 Y=0.40340000 Z=0.40340000 MULT= 4 ISPLIT= 4 -2: X=0.40340000 Y=0.59660000 Z=0.59660000 -2: X=0.59660000 Y=0.59660000 Z=0.40340000 -2: X=0.59660000 Y=0.40340000 Z=0.59660000 B NPT= 781 R0=.000100000 RMT= 1.58 Z: 5.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM 3: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 1 ISPLIT= 2 B NPT= 781 R0=.000100000 RMT= 1.58 Z: 5.00000 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= 1 ISPLIT= 2 Li NPT= 781 R0=.000100000 RMT= 2.22 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000