F LATTICE,NONEQUIV.ATOMS 4 225 Fm-3m MODE OF CALC=RELA unit=bohr 18.921828 18.921828 18.921828 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Pt NPT= 781 R0=.000005000 RMT= 2.44 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25320000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -2: X=0.74680000 Y=0.00000000 Z=0.00000000 -2: X=0.00000000 Y=0.25320000 Z=0.00000000 -2: X=0.00000000 Y=0.74680000 Z=0.00000000 -2: X=0.00000000 Y=0.00000000 Z=0.25320000 -2: X=0.00000000 Y=0.00000000 Z=0.74680000 In NPT= 781 R0=.000010000 RMT= 2.28 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM 3: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 2 3: X=0.75000000 Y=0.75000000 Z=0.75000000 Ga NPT= 781 R0=.000050000 RMT= 1.86 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 -4: X=0.35900000 Y=0.35900000 Z=0.35900000 MULT= 8 ISPLIT= 4 -4: X=0.64100000 Y=0.64100000 Z=0.64100000 -4: X=0.64100000 Y=0.35900000 Z=0.35900000 -4: X=0.35900000 Y=0.64100000 Z=0.64100000 -4: X=0.64100000 Y=0.64100000 Z=0.35900000 -4: X=0.35900000 Y=0.35900000 Z=0.64100000 -4: X=0.35900000 Y=0.64100000 Z=0.35900000 -4: X=0.64100000 Y=0.35900000 Z=0.64100000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503