P LATTICE,NONEQUIV.ATOMS 5 212 P4332 MODE OF CALC=RELA unit=bohr 15.501423 15.501423 15.501423 90.000000 90.000000 90.000000 ATOM -1: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 8 ISPLIT= 4 -1: X=0.37500000 Y=0.62500000 Z=0.12500000 -1: X=0.87500000 Y=0.12500000 Z=0.62500000 -1: X=0.12500000 Y=0.62500000 Z=0.87500000 -1: X=0.62500000 Y=0.12500000 Z=0.37500000 -1: X=0.12500000 Y=0.37500000 Z=0.62500000 -1: X=0.62500000 Y=0.87500000 Z=0.12500000 -1: X=0.87500000 Y=0.87500000 Z=0.87500000 Li NPT= 781 R0=.000100000 RMT= 1.42 Z: 3.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.12500000 Y=0.12500000 Z=0.37500000 MULT=24 ISPLIT= 8 -2: X=0.62500000 Y=0.37500000 Z=0.12500000 -2: X=0.62500000 Y=0.37500000 Z=0.62500000 -2: X=0.37500000 Y=0.12500000 Z=0.12500000 -2: X=0.37500000 Y=0.87500000 Z=0.87500000 -2: X=0.37500000 Y=0.87500000 Z=0.37500000 -2: X=0.62500000 Y=0.62500000 Z=0.87500000 -2: X=0.87500000 Y=0.62500000 Z=0.62500000 -2: X=0.87500000 Y=0.62500000 Z=0.12500000 -2: X=0.12500000 Y=0.87500000 Z=0.62500000 -2: X=0.12500000 Y=0.12500000 Z=0.87500000 -2: X=0.87500000 Y=0.37500000 Z=0.37500000 -2: X=0.87500000 Y=0.37500000 Z=0.87500000 -2: X=0.37500000 Y=0.12500000 Z=0.62500000 -2: X=0.62500000 Y=0.62500000 Z=0.37500000 -2: X=0.12500000 Y=0.87500000 Z=0.12500000 -2: X=0.12500000 Y=0.62500000 Z=0.37500000 -2: X=0.12500000 Y=0.37500000 Z=0.12500000 -2: X=0.37500000 Y=0.37500000 Z=0.87500000 -2: X=0.37500000 Y=0.62500000 Z=0.62500000 -2: X=0.62500000 Y=0.87500000 Z=0.62500000 -2: X=0.87500000 Y=0.87500000 Z=0.37500000 -2: X=0.87500000 Y=0.12500000 Z=0.12500000 -2: X=0.62500000 Y=0.12500000 Z=0.87500000 Ga NPT= 781 R0=.000050000 RMT= 1.67 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 -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 8 ISPLIT= 4 -3: X=0.75000000 Y=0.25000000 Z=0.75000000 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 -3: X=0.50000000 Y=0.00000000 Z=0.50000000 -3: X=0.25000000 Y=0.75000000 Z=0.75000000 -3: X=0.75000000 Y=0.75000000 Z=0.25000000 -3: X=0.00000000 Y=0.50000000 Z=0.50000000 -3: X=0.25000000 Y=0.25000000 Z=0.25000000 Ga NPT= 781 R0=.000050000 RMT= 1.67 Z: 31.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 4 ISPLIT= 4 -4: X=0.62500000 Y=0.37500000 Z=0.87500000 -4: X=0.37500000 Y=0.87500000 Z=0.62500000 -4: X=0.87500000 Y=0.62500000 Z=0.37500000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -5: X=0.12500000 Y=0.37500000 Z=0.37500000 MULT=12 ISPLIT= 8 -5: X=0.37500000 Y=0.37500000 Z=0.12500000 -5: X=0.62500000 Y=0.12500000 Z=0.62500000 -5: X=0.37500000 Y=0.12500000 Z=0.37500000 -5: X=0.37500000 Y=0.62500000 Z=0.87500000 -5: X=0.62500000 Y=0.87500000 Z=0.37500000 -5: X=0.62500000 Y=0.62500000 Z=0.12500000 -5: X=0.12500000 Y=0.62500000 Z=0.62500000 -5: X=0.87500000 Y=0.87500000 Z=0.12500000 -5: X=0.12500000 Y=0.87500000 Z=0.87500000 -5: X=0.87500000 Y=0.12500000 Z=0.87500000 -5: X=0.87500000 Y=0.37500000 Z=0.62500000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 0.0000000-0.7071068 0.7071068