B LATTICE,NONEQUIV.ATOMS 4 230 Ia-3d MODE OF CALC=RELA unit=bohr 22.714508 22.714508 22.714508 90.000000 90.000000 90.000000 ATOM -1: X=0.09590000 Y=0.20230000 Z=0.27940000 MULT=48 ISPLIT= 8 -1: X=0.90410000 Y=0.79770000 Z=0.72060000 -1: X=0.04770000 Y=0.84590000 Z=0.52940000 -1: X=0.45230000 Y=0.65410000 Z=0.97060000 -1: X=0.09590000 Y=0.79770000 Z=0.22060000 -1: X=0.90410000 Y=0.20230000 Z=0.77940000 -1: X=0.27940000 Y=0.09590000 Z=0.20230000 -1: X=0.72060000 Y=0.90410000 Z=0.79770000 -1: X=0.90410000 Y=0.29770000 Z=0.27940000 -1: X=0.09590000 Y=0.70230000 Z=0.72060000 -1: X=0.45230000 Y=0.84590000 Z=0.47060000 -1: X=0.04770000 Y=0.65410000 Z=0.02940000 -1: X=0.15410000 Y=0.02940000 Z=0.45230000 -1: X=0.34590000 Y=0.47060000 Z=0.04770000 -1: X=0.45230000 Y=0.15410000 Z=0.02940000 -1: X=0.04770000 Y=0.34590000 Z=0.47060000 -1: X=0.90410000 Y=0.70230000 Z=0.22060000 -1: X=0.09590000 Y=0.29770000 Z=0.77940000 -1: X=0.72060000 Y=0.40410000 Z=0.20230000 -1: X=0.27940000 Y=0.59590000 Z=0.79770000 -1: X=0.04770000 Y=0.15410000 Z=0.97060000 -1: X=0.45230000 Y=0.34590000 Z=0.52940000 -1: X=0.34590000 Y=0.97060000 Z=0.95230000 -1: X=0.15410000 Y=0.52940000 Z=0.54770000 -1: X=0.27940000 Y=0.90410000 Z=0.29770000 -1: X=0.72060000 Y=0.09590000 Z=0.70230000 -1: X=0.34590000 Y=0.02940000 Z=0.54770000 -1: X=0.15410000 Y=0.47060000 Z=0.95230000 -1: X=0.72060000 Y=0.59590000 Z=0.29770000 -1: X=0.27940000 Y=0.40410000 Z=0.70230000 -1: X=0.15410000 Y=0.97060000 Z=0.04770000 -1: X=0.34590000 Y=0.52940000 Z=0.45230000 -1: X=0.52940000 Y=0.04770000 Z=0.84590000 -1: X=0.97060000 Y=0.45230000 Z=0.65410000 -1: X=0.20230000 Y=0.27940000 Z=0.09590000 -1: X=0.79770000 Y=0.72060000 Z=0.90410000 -1: X=0.97060000 Y=0.95230000 Z=0.34590000 -1: X=0.52940000 Y=0.54770000 Z=0.15410000 -1: X=0.79770000 Y=0.22060000 Z=0.09590000 -1: X=0.20230000 Y=0.77940000 Z=0.90410000 -1: X=0.52940000 Y=0.95230000 Z=0.65410000 -1: X=0.97060000 Y=0.54770000 Z=0.84590000 -1: X=0.79770000 Y=0.77940000 Z=0.40410000 -1: X=0.20230000 Y=0.22060000 Z=0.59590000 -1: X=0.97060000 Y=0.04770000 Z=0.15410000 -1: X=0.52940000 Y=0.45230000 Z=0.34590000 -1: X=0.20230000 Y=0.72060000 Z=0.40410000 -1: X=0.79770000 Y=0.27940000 Z=0.59590000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12500000 Y=0.00000000 Z=0.25000000 MULT=12 ISPLIT= 8 -2: X=0.87500000 Y=0.00000000 Z=0.75000000 -2: X=0.25000000 Y=0.87500000 Z=0.50000000 -2: X=0.25000000 Y=0.62500000 Z=0.00000000 -2: X=0.25000000 Y=0.12500000 Z=0.00000000 -2: X=0.75000000 Y=0.87500000 Z=0.00000000 -2: X=0.87500000 Y=0.50000000 Z=0.25000000 -2: X=0.12500000 Y=0.50000000 Z=0.75000000 -2: X=0.50000000 Y=0.25000000 Z=0.87500000 -2: X=0.00000000 Y=0.25000000 Z=0.62500000 -2: X=0.00000000 Y=0.25000000 Z=0.12500000 -2: X=0.00000000 Y=0.75000000 Z=0.87500000 Ca NPT= 781 R0=.000050000 RMT= 2.12 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 8 ISPLIT= 4 -3: X=0.25000000 Y=0.75000000 Z=0.25000000 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 -3: X=0.25000000 Y=0.75000000 Z=0.75000000 -3: X=0.25000000 Y=0.25000000 Z=0.75000000 -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= 1.94 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=0.37500000 Y=0.00000000 Z=0.25000000 MULT=12 ISPLIT=-2 -4: X=0.62500000 Y=0.00000000 Z=0.75000000 -4: X=0.25000000 Y=0.12500000 Z=0.50000000 -4: X=0.25000000 Y=0.37500000 Z=0.00000000 -4: X=0.62500000 Y=0.50000000 Z=0.25000000 -4: X=0.37500000 Y=0.50000000 Z=0.75000000 -4: X=0.25000000 Y=0.87500000 Z=0.00000000 -4: X=0.25000000 Y=0.62500000 Z=0.50000000 -4: X=0.50000000 Y=0.25000000 Z=0.12500000 -4: X=0.00000000 Y=0.25000000 Z=0.37500000 -4: X=0.50000000 Y=0.75000000 Z=0.37500000 -4: X=0.00000000 Y=0.75000000 Z=0.12500000 Si NPT= 781 R0=.000100000 RMT= 1.50 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000