F LATTICE,NONEQUIV.ATOMS 4 216 F-43m MODE OF CALC=RELA unit=bohr 18.243416 18.243416 18.243416 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= 2.28 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=0.39370000 Y=0.39370000 Z=0.39370000 MULT= 4 ISPLIT= 4 -2: X=0.39370000 Y=0.60630000 Z=0.60630000 -2: X=0.60630000 Y=0.60630000 Z=0.39370000 -2: X=0.60630000 Y=0.39370000 Z=0.60630000 Ti NPT= 781 R0=.000050000 RMT= 2.33 Z: 22.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.63050000 Y=0.63050000 Z=0.63050000 MULT= 4 ISPLIT= 4 -3: X=0.63050000 Y=0.36950000 Z=0.36950000 -3: X=0.36950000 Y=0.36950000 Z=0.63050000 -3: X=0.36950000 Y=0.63050000 Z=0.36950000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -4: X=0.13490000 Y=0.13490000 Z=0.13490000 MULT= 4 ISPLIT= 4 -4: X=0.13490000 Y=0.86510000 Z=0.86510000 -4: X=0.86510000 Y=0.86510000 Z=0.13490000 -4: X=0.86510000 Y=0.13490000 Z=0.86510000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503