F LATTICE,NONEQUIV.ATOMS 4 216 F-43m MODE OF CALC=RELA unit=bohr 19.678474 19.678474 19.678474 90.000000 90.000000 90.000000 ATOM 1: 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 ATOM -2: X=0.39720000 Y=0.39720000 Z=0.39720000 MULT= 4 ISPLIT= 4 -2: X=0.39720000 Y=0.60280000 Z=0.60280000 -2: X=0.60280000 Y=0.60280000 Z=0.39720000 -2: X=0.60280000 Y=0.39720000 Z=0.60280000 Nb NPT= 781 R0=.000010000 RMT= 2.39 Z: 41.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.63700000 Y=0.63700000 Z=0.63700000 MULT= 4 ISPLIT= 4 -3: X=0.63700000 Y=0.36300000 Z=0.36300000 -3: X=0.36300000 Y=0.36300000 Z=0.63700000 -3: X=0.36300000 Y=0.63700000 Z=0.36300000 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=0.13300000 Y=0.13300000 Z=0.13300000 MULT= 4 ISPLIT= 4 -4: X=0.13300000 Y=0.86700000 Z=0.86700000 -4: X=0.86700000 Y=0.86700000 Z=0.13300000 -4: X=0.86700000 Y=0.13300000 Z=0.86700000 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