B LATTICE,NONEQUIV.ATOMS 4 230 Ia-3d MODE OF CALC=RELA unit=bohr 23.329614 23.329614 23.329614 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 8 ISPLIT= 4 -1: X=0.25000000 Y=0.75000000 Z=0.25000000 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 -1: X=0.25000000 Y=0.75000000 Z=0.75000000 -1: X=0.25000000 Y=0.25000000 Z=0.75000000 -1: X=0.00000000 Y=0.50000000 Z=0.50000000 -1: X=0.25000000 Y=0.25000000 Z=0.25000000 Ga NPT= 781 R0=.000050000 RMT= 1.80 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 -2: X=0.37500000 Y=0.00000000 Z=0.25000000 MULT=12 ISPLIT=-2 -2: X=0.62500000 Y=0.00000000 Z=0.75000000 -2: X=0.25000000 Y=0.12500000 Z=0.50000000 -2: X=0.25000000 Y=0.37500000 Z=0.00000000 -2: X=0.62500000 Y=0.50000000 Z=0.25000000 -2: X=0.37500000 Y=0.50000000 Z=0.75000000 -2: X=0.25000000 Y=0.87500000 Z=0.00000000 -2: X=0.25000000 Y=0.62500000 Z=0.50000000 -2: X=0.50000000 Y=0.25000000 Z=0.12500000 -2: X=0.00000000 Y=0.25000000 Z=0.37500000 -2: X=0.50000000 Y=0.75000000 Z=0.37500000 -2: X=0.00000000 Y=0.75000000 Z=0.12500000 Ga NPT= 781 R0=.000050000 RMT= 1.80 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.12500000 Y=0.00000000 Z=0.25000000 MULT=12 ISPLIT= 8 -3: X=0.87500000 Y=0.00000000 Z=0.75000000 -3: X=0.25000000 Y=0.87500000 Z=0.50000000 -3: X=0.25000000 Y=0.62500000 Z=0.00000000 -3: X=0.25000000 Y=0.12500000 Z=0.00000000 -3: X=0.75000000 Y=0.87500000 Z=0.00000000 -3: X=0.87500000 Y=0.50000000 Z=0.25000000 -3: X=0.12500000 Y=0.50000000 Z=0.75000000 -3: X=0.50000000 Y=0.25000000 Z=0.87500000 -3: X=0.00000000 Y=0.25000000 Z=0.62500000 -3: X=0.00000000 Y=0.25000000 Z=0.12500000 -3: X=0.00000000 Y=0.75000000 Z=0.87500000 Y NPT= 781 R0=.000010000 RMT= 2.35 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -4: X=0.09880000 Y=0.19260000 Z=0.28070000 MULT=48 ISPLIT= 8 -4: X=0.90120000 Y=0.80740000 Z=0.71930000 -4: X=0.05740000 Y=0.84880000 Z=0.53070000 -4: X=0.44260000 Y=0.65120000 Z=0.96930000 -4: X=0.09880000 Y=0.80740000 Z=0.21930000 -4: X=0.90120000 Y=0.19260000 Z=0.78070000 -4: X=0.28070000 Y=0.09880000 Z=0.19260000 -4: X=0.71930000 Y=0.90120000 Z=0.80740000 -4: X=0.90120000 Y=0.30740000 Z=0.28070000 -4: X=0.09880000 Y=0.69260000 Z=0.71930000 -4: X=0.44260000 Y=0.84880000 Z=0.46930000 -4: X=0.05740000 Y=0.65120000 Z=0.03070000 -4: X=0.15120000 Y=0.03070000 Z=0.44260000 -4: X=0.34880000 Y=0.46930000 Z=0.05740000 -4: X=0.44260000 Y=0.15120000 Z=0.03070000 -4: X=0.05740000 Y=0.34880000 Z=0.46930000 -4: X=0.90120000 Y=0.69260000 Z=0.21930000 -4: X=0.09880000 Y=0.30740000 Z=0.78070000 -4: X=0.71930000 Y=0.40120000 Z=0.19260000 -4: X=0.28070000 Y=0.59880000 Z=0.80740000 -4: X=0.05740000 Y=0.15120000 Z=0.96930000 -4: X=0.44260000 Y=0.34880000 Z=0.53070000 -4: X=0.34880000 Y=0.96930000 Z=0.94260000 -4: X=0.15120000 Y=0.53070000 Z=0.55740000 -4: X=0.28070000 Y=0.90120000 Z=0.30740000 -4: X=0.71930000 Y=0.09880000 Z=0.69260000 -4: X=0.34880000 Y=0.03070000 Z=0.55740000 -4: X=0.15120000 Y=0.46930000 Z=0.94260000 -4: X=0.71930000 Y=0.59880000 Z=0.30740000 -4: X=0.28070000 Y=0.40120000 Z=0.69260000 -4: X=0.15120000 Y=0.96930000 Z=0.05740000 -4: X=0.34880000 Y=0.53070000 Z=0.44260000 -4: X=0.53070000 Y=0.05740000 Z=0.84880000 -4: X=0.96930000 Y=0.44260000 Z=0.65120000 -4: X=0.19260000 Y=0.28070000 Z=0.09880000 -4: X=0.80740000 Y=0.71930000 Z=0.90120000 -4: X=0.96930000 Y=0.94260000 Z=0.34880000 -4: X=0.53070000 Y=0.55740000 Z=0.15120000 -4: X=0.80740000 Y=0.21930000 Z=0.09880000 -4: X=0.19260000 Y=0.78070000 Z=0.90120000 -4: X=0.53070000 Y=0.94260000 Z=0.65120000 -4: X=0.96930000 Y=0.55740000 Z=0.84880000 -4: X=0.80740000 Y=0.78070000 Z=0.40120000 -4: X=0.19260000 Y=0.21930000 Z=0.59880000 -4: X=0.96930000 Y=0.05740000 Z=0.15120000 -4: X=0.53070000 Y=0.44260000 Z=0.34880000 -4: X=0.19260000 Y=0.71930000 Z=0.40120000 -4: X=0.80740000 Y=0.28070000 Z=0.59880000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000