B LATTICE,NONEQUIV.ATOMS 6 220 I-43d MODE OF CALC=RELA unit=bohr 24.681713 24.681713 24.681713 90.000000 90.000000 90.000000 ATOM -1: X=0.11248000 Y=0.11248000 Z=0.11248000 MULT= 8 ISPLIT= 4 -1: X=0.36248000 Y=0.63752000 Z=0.13752000 -1: X=0.11248000 Y=0.88752000 Z=0.38752000 -1: X=0.88752000 Y=0.38752000 Z=0.11248000 -1: X=0.13752000 Y=0.63752000 Z=0.86248000 -1: X=0.13752000 Y=0.36248000 Z=0.63752000 -1: X=0.88752000 Y=0.61248000 Z=0.38752000 -1: X=0.36248000 Y=0.36248000 Z=0.36248000 Mo NPT= 781 R0=.000010000 RMT= 1.86 Z: 42.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.17404000 Y=0.21467000 Z=0.38434000 MULT=24 ISPLIT= 8 -2: X=0.46467000 Y=0.57596000 Z=0.86566000 -2: X=0.17404000 Y=0.78533000 Z=0.11566000 -2: X=0.38434000 Y=0.17404000 Z=0.21467000 -2: X=0.82596000 Y=0.28533000 Z=0.38434000 -2: X=0.03533000 Y=0.57596000 Z=0.13434000 -2: X=0.42404000 Y=0.36566000 Z=0.03533000 -2: X=0.03533000 Y=0.42404000 Z=0.36566000 -2: X=0.82596000 Y=0.71467000 Z=0.11566000 -2: X=0.61566000 Y=0.32596000 Z=0.21467000 -2: X=0.46467000 Y=0.42404000 Z=0.63434000 -2: X=0.07596000 Y=0.63434000 Z=0.53533000 -2: X=0.38434000 Y=0.82596000 Z=0.28533000 -2: X=0.07596000 Y=0.36566000 Z=0.96467000 -2: X=0.61566000 Y=0.67404000 Z=0.28533000 -2: X=0.42404000 Y=0.63434000 Z=0.46467000 -2: X=0.86566000 Y=0.46467000 Z=0.57596000 -2: X=0.21467000 Y=0.38434000 Z=0.17404000 -2: X=0.63434000 Y=0.53533000 Z=0.07596000 -2: X=0.78533000 Y=0.11566000 Z=0.17404000 -2: X=0.86566000 Y=0.53533000 Z=0.92404000 -2: X=0.78533000 Y=0.88434000 Z=0.32596000 -2: X=0.63434000 Y=0.46467000 Z=0.42404000 -2: X=0.21467000 Y=0.61566000 Z=0.32596000 Ca NPT= 781 R0=.000050000 RMT= 2.18 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.37500000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT=-2 -3: X=0.25000000 Y=0.37500000 Z=0.00000000 -3: X=0.62500000 Y=0.50000000 Z=0.25000000 -3: X=0.25000000 Y=0.62500000 Z=0.50000000 -3: X=0.00000000 Y=0.25000000 Z=0.37500000 -3: X=0.00000000 Y=0.75000000 Z=0.12500000 O NPT= 781 R0=.000100000 RMT= 2.02 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.02410000 Y=0.39260000 Z=0.15930000 MULT=24 ISPLIT= 8 -4: X=0.64260000 Y=0.72590000 Z=0.09070000 -4: X=0.02410000 Y=0.60740000 Z=0.34070000 -4: X=0.15930000 Y=0.02410000 Z=0.39260000 -4: X=0.97590000 Y=0.10740000 Z=0.15930000 -4: X=0.85740000 Y=0.72590000 Z=0.90930000 -4: X=0.27410000 Y=0.59070000 Z=0.85740000 -4: X=0.85740000 Y=0.27410000 Z=0.59070000 -4: X=0.97590000 Y=0.89260000 Z=0.34070000 -4: X=0.84070000 Y=0.47590000 Z=0.39260000 -4: X=0.64260000 Y=0.27410000 Z=0.40930000 -4: X=0.22590000 Y=0.40930000 Z=0.35740000 -4: X=0.15930000 Y=0.97590000 Z=0.10740000 -4: X=0.22590000 Y=0.59070000 Z=0.14260000 -4: X=0.84070000 Y=0.52410000 Z=0.10740000 -4: X=0.27410000 Y=0.40930000 Z=0.64260000 -4: X=0.09070000 Y=0.64260000 Z=0.72590000 -4: X=0.39260000 Y=0.15930000 Z=0.02410000 -4: X=0.40930000 Y=0.35740000 Z=0.22590000 -4: X=0.60740000 Y=0.34070000 Z=0.02410000 -4: X=0.09070000 Y=0.35740000 Z=0.77410000 -4: X=0.60740000 Y=0.65930000 Z=0.47590000 -4: X=0.40930000 Y=0.64260000 Z=0.27410000 -4: X=0.39260000 Y=0.84070000 Z=0.47590000 N NPT= 781 R0=.000100000 RMT= 1.60 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.19400000 Y=0.19400000 Z=0.19400000 MULT= 8 ISPLIT= 4 -5: X=0.44400000 Y=0.55600000 Z=0.05600000 -5: X=0.19400000 Y=0.80600000 Z=0.30600000 -5: X=0.80600000 Y=0.30600000 Z=0.19400000 -5: X=0.05600000 Y=0.55600000 Z=0.94400000 -5: X=0.05600000 Y=0.44400000 Z=0.55600000 -5: X=0.80600000 Y=0.69400000 Z=0.30600000 -5: X=0.44400000 Y=0.44400000 Z=0.44400000 N NPT= 781 R0=.000100000 RMT= 1.60 Z: 7.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -6: X=0.22560000 Y=0.00000000 Z=0.25000000 MULT=12 ISPLIT= 8 -6: X=0.25000000 Y=0.52440000 Z=0.00000000 -6: X=0.25000000 Y=0.22560000 Z=0.00000000 -6: X=0.77440000 Y=0.50000000 Z=0.25000000 -6: X=0.47560000 Y=0.50000000 Z=0.25000000 -6: X=0.25000000 Y=0.47560000 Z=0.50000000 -6: X=0.75000000 Y=0.27440000 Z=0.00000000 -6: X=0.02440000 Y=0.50000000 Z=0.75000000 -6: X=0.00000000 Y=0.25000000 Z=0.52440000 -6: X=0.00000000 Y=0.25000000 Z=0.22560000 -6: X=0.00000000 Y=0.75000000 Z=0.97560000 -6: X=0.00000000 Y=0.75000000 Z=0.27440000 Li NPT= 781 R0=.000100000 RMT= 1.65 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000