P LATTICE,NONEQUIV.ATOMS 6 213 P4132 MODE OF CALC=RELA unit=bohr 19.837211 19.837211 19.837211 90.000000 90.000000 90.000000 ATOM -1: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 4 ISPLIT= 4 -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=0.87500000 Z=0.12500000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.76289000 Y=0.76289000 Z=0.76289000 MULT= 8 ISPLIT= 4 -2: X=0.48711000 Y=0.51289000 Z=0.01289000 -2: X=0.26289000 Y=0.73711000 Z=0.23711000 -2: X=0.73711000 Y=0.23711000 Z=0.26289000 -2: X=0.51289000 Y=0.01289000 Z=0.48711000 -2: X=0.01289000 Y=0.48711000 Z=0.51289000 -2: X=0.23711000 Y=0.26289000 Z=0.73711000 -2: X=0.98711000 Y=0.98711000 Z=0.98711000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.06985000 Y=0.21067000 Z=0.29797000 MULT=24 ISPLIT= 8 -3: X=0.03933000 Y=0.81985000 Z=0.54797000 -3: X=0.56985000 Y=0.28933000 Z=0.70203000 -3: X=0.29797000 Y=0.06985000 Z=0.21067000 -3: X=0.43015000 Y=0.78933000 Z=0.79797000 -3: X=0.96067000 Y=0.31985000 Z=0.95203000 -3: X=0.18015000 Y=0.04797000 Z=0.46067000 -3: X=0.46067000 Y=0.18015000 Z=0.04797000 -3: X=0.93015000 Y=0.71067000 Z=0.20203000 -3: X=0.20203000 Y=0.93015000 Z=0.71067000 -3: X=0.53933000 Y=0.68015000 Z=0.45203000 -3: X=0.31985000 Y=0.95203000 Z=0.96067000 -3: X=0.79797000 Y=0.43015000 Z=0.78933000 -3: X=0.81985000 Y=0.54797000 Z=0.03933000 -3: X=0.70203000 Y=0.56985000 Z=0.28933000 -3: X=0.68015000 Y=0.45203000 Z=0.53933000 -3: X=0.54797000 Y=0.03933000 Z=0.81985000 -3: X=0.21067000 Y=0.29797000 Z=0.06985000 -3: X=0.95203000 Y=0.96067000 Z=0.31985000 -3: X=0.28933000 Y=0.70203000 Z=0.56985000 -3: X=0.04797000 Y=0.46067000 Z=0.18015000 -3: X=0.78933000 Y=0.79797000 Z=0.43015000 -3: X=0.45203000 Y=0.53933000 Z=0.68015000 -3: X=0.71067000 Y=0.20203000 Z=0.93015000 P NPT= 781 R0=.000100000 RMT= 1.46 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.01020000 Y=0.34970000 Z=0.27610000 MULT=24 ISPLIT= 8 -4: X=0.90030000 Y=0.76020000 Z=0.52610000 -4: X=0.51020000 Y=0.15030000 Z=0.72390000 -4: X=0.27610000 Y=0.01020000 Z=0.34970000 -4: X=0.48980000 Y=0.65030000 Z=0.77610000 -4: X=0.09970000 Y=0.26020000 Z=0.97390000 -4: X=0.23980000 Y=0.02610000 Z=0.59970000 -4: X=0.59970000 Y=0.23980000 Z=0.02610000 -4: X=0.98980000 Y=0.84970000 Z=0.22390000 -4: X=0.22390000 Y=0.98980000 Z=0.84970000 -4: X=0.40030000 Y=0.73980000 Z=0.47390000 -4: X=0.26020000 Y=0.97390000 Z=0.09970000 -4: X=0.77610000 Y=0.48980000 Z=0.65030000 -4: X=0.76020000 Y=0.52610000 Z=0.90030000 -4: X=0.72390000 Y=0.51020000 Z=0.15030000 -4: X=0.73980000 Y=0.47390000 Z=0.40030000 -4: X=0.52610000 Y=0.90030000 Z=0.76020000 -4: X=0.34970000 Y=0.27610000 Z=0.01020000 -4: X=0.97390000 Y=0.09970000 Z=0.26020000 -4: X=0.15030000 Y=0.72390000 Z=0.51020000 -4: X=0.02610000 Y=0.59970000 Z=0.23980000 -4: X=0.65030000 Y=0.77610000 Z=0.48980000 -4: X=0.47390000 Y=0.40030000 Z=0.73980000 -4: X=0.84970000 Y=0.22390000 Z=0.98980000 N NPT= 781 R0=.000100000 RMT= 1.53 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=0.12500000 Y=0.19050000 Z=0.44050000 MULT=12 ISPLIT= 8 -5: X=0.05950000 Y=0.87500000 Z=0.69050000 -5: X=0.62500000 Y=0.30950000 Z=0.55950000 -5: X=0.44050000 Y=0.12500000 Z=0.19050000 -5: X=0.37500000 Y=0.80950000 Z=0.94050000 -5: X=0.94050000 Y=0.37500000 Z=0.80950000 -5: X=0.87500000 Y=0.69050000 Z=0.05950000 -5: X=0.55950000 Y=0.62500000 Z=0.30950000 -5: X=0.69050000 Y=0.05950000 Z=0.87500000 -5: X=0.19050000 Y=0.44050000 Z=0.12500000 -5: X=0.80950000 Y=0.94050000 Z=0.37500000 -5: X=0.30950000 Y=0.55950000 Z=0.62500000 N NPT= 781 R0=.000100000 RMT= 1.53 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 ATOM -6: X=0.19970000 Y=0.19970000 Z=0.19970000 MULT= 8 ISPLIT= 4 -6: X=0.05030000 Y=0.94970000 Z=0.44970000 -6: X=0.69970000 Y=0.30030000 Z=0.80030000 -6: X=0.30030000 Y=0.80030000 Z=0.69970000 -6: X=0.94970000 Y=0.44970000 Z=0.05030000 -6: X=0.44970000 Y=0.05030000 Z=0.94970000 -6: X=0.80030000 Y=0.69970000 Z=0.30030000 -6: X=0.55030000 Y=0.55030000 Z=0.55030000 N NPT= 781 R0=.000100000 RMT= 1.53 Z: 7.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503