F LATTICE,NONEQUIV.ATOMS 4 216 F-43m MODE OF CALC=RELA unit=bohr 19.227396 19.227396 19.227396 90.000000 90.000000 90.000000 ATOM -1: X=0.39990000 Y=0.39990000 Z=0.39990000 MULT= 4 ISPLIT= 4 -1: X=0.39990000 Y=0.60010000 Z=0.60010000 -1: X=0.60010000 Y=0.60010000 Z=0.39990000 -1: X=0.60010000 Y=0.39990000 Z=0.60010000 Mo NPT= 781 R0=.000010000 RMT= 2.33 Z: 42.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.63770000 Y=0.63770000 Z=0.63770000 MULT= 4 ISPLIT= 4 -2: X=0.63770000 Y=0.36230000 Z=0.36230000 -2: X=0.36230000 Y=0.36230000 Z=0.63770000 -2: X=0.36230000 Y=0.63770000 Z=0.36230000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.13600000 Y=0.13600000 Z=0.13600000 MULT= 4 ISPLIT= 4 -3: X=0.13600000 Y=0.86400000 Z=0.86400000 -3: X=0.86400000 Y=0.86400000 Z=0.13600000 -3: X=0.86400000 Y=0.13600000 Z=0.86400000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM 4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Ga NPT= 781 R0=.000050000 RMT= 2.25 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000