B LATTICE,NONEQUIV.ATOMS 8 220 I-43d MODE OF CALC=RELA unit=bohr 37.906583 37.906583 37.906583 90.000000 90.000000 90.000000 ATOM -1: X=0.11726000 Y=0.31919000 Z=0.18618000 MULT=24 ISPLIT= 8 -1: X=0.56919000 Y=0.63274000 Z=0.06382000 -1: X=0.11726000 Y=0.68081000 Z=0.31382000 -1: X=0.18618000 Y=0.11726000 Z=0.31919000 -1: X=0.88274000 Y=0.18081000 Z=0.18618000 -1: X=0.93081000 Y=0.63274000 Z=0.93618000 -1: X=0.36726000 Y=0.56382000 Z=0.93081000 -1: X=0.93081000 Y=0.36726000 Z=0.56382000 -1: X=0.88274000 Y=0.81919000 Z=0.31382000 -1: X=0.81382000 Y=0.38274000 Z=0.31919000 -1: X=0.56919000 Y=0.36726000 Z=0.43618000 -1: X=0.13274000 Y=0.43618000 Z=0.43081000 -1: X=0.18618000 Y=0.88274000 Z=0.18081000 -1: X=0.13274000 Y=0.56382000 Z=0.06919000 -1: X=0.81382000 Y=0.61726000 Z=0.18081000 -1: X=0.36726000 Y=0.43618000 Z=0.56919000 -1: X=0.06382000 Y=0.56919000 Z=0.63274000 -1: X=0.31919000 Y=0.18618000 Z=0.11726000 -1: X=0.43618000 Y=0.43081000 Z=0.13274000 -1: X=0.68081000 Y=0.31382000 Z=0.11726000 -1: X=0.06382000 Y=0.43081000 Z=0.86726000 -1: X=0.68081000 Y=0.68618000 Z=0.38274000 -1: X=0.43618000 Y=0.56919000 Z=0.36726000 -1: X=0.31919000 Y=0.81382000 Z=0.38274000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.37500000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT=-2 -2: X=0.25000000 Y=0.37500000 Z=0.00000000 -2: X=0.62500000 Y=0.50000000 Z=0.25000000 -2: X=0.25000000 Y=0.62500000 Z=0.50000000 -2: X=0.00000000 Y=0.25000000 Z=0.37500000 -2: X=0.00000000 Y=0.75000000 Z=0.12500000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.87500000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT=-2 -3: X=0.25000000 Y=0.87500000 Z=0.00000000 -3: X=0.12500000 Y=0.50000000 Z=0.25000000 -3: X=0.25000000 Y=0.12500000 Z=0.50000000 -3: X=0.00000000 Y=0.25000000 Z=0.87500000 -3: X=0.00000000 Y=0.75000000 Z=0.62500000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.03355000 Y=0.03917000 Z=0.16658000 MULT=24 ISPLIT= 8 -4: X=0.28917000 Y=0.71645000 Z=0.08342000 -4: X=0.03355000 Y=0.96083000 Z=0.33342000 -4: X=0.16658000 Y=0.03355000 Z=0.03917000 -4: X=0.96645000 Y=0.46083000 Z=0.16658000 -4: X=0.21083000 Y=0.71645000 Z=0.91658000 -4: X=0.28355000 Y=0.58342000 Z=0.21083000 -4: X=0.21083000 Y=0.28355000 Z=0.58342000 -4: X=0.96645000 Y=0.53917000 Z=0.33342000 -4: X=0.83342000 Y=0.46645000 Z=0.03917000 -4: X=0.28917000 Y=0.28355000 Z=0.41658000 -4: X=0.21645000 Y=0.41658000 Z=0.71083000 -4: X=0.16658000 Y=0.96645000 Z=0.46083000 -4: X=0.21645000 Y=0.58342000 Z=0.78917000 -4: X=0.83342000 Y=0.53355000 Z=0.46083000 -4: X=0.28355000 Y=0.41658000 Z=0.28917000 -4: X=0.08342000 Y=0.28917000 Z=0.71645000 -4: X=0.03917000 Y=0.16658000 Z=0.03355000 -4: X=0.41658000 Y=0.71083000 Z=0.21645000 -4: X=0.96083000 Y=0.33342000 Z=0.03355000 -4: X=0.08342000 Y=0.71083000 Z=0.78355000 -4: X=0.96083000 Y=0.66658000 Z=0.46645000 -4: X=0.41658000 Y=0.28917000 Z=0.28355000 -4: X=0.03917000 Y=0.83342000 Z=0.46645000 Ag NPT= 781 R0=.000010000 RMT= 2.20 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.04098000 Y=0.09915000 Z=0.41248000 MULT=24 ISPLIT= 8 -5: X=0.34915000 Y=0.70902000 Z=0.83752000 -5: X=0.04098000 Y=0.90085000 Z=0.08752000 -5: X=0.41248000 Y=0.04098000 Z=0.09915000 -5: X=0.95902000 Y=0.40085000 Z=0.41248000 -5: X=0.15085000 Y=0.70902000 Z=0.16248000 -5: X=0.29098000 Y=0.33752000 Z=0.15085000 -5: X=0.15085000 Y=0.29098000 Z=0.33752000 -5: X=0.95902000 Y=0.59915000 Z=0.08752000 -5: X=0.58752000 Y=0.45902000 Z=0.09915000 -5: X=0.34915000 Y=0.29098000 Z=0.66248000 -5: X=0.20902000 Y=0.66248000 Z=0.65085000 -5: X=0.41248000 Y=0.95902000 Z=0.40085000 -5: X=0.20902000 Y=0.33752000 Z=0.84915000 -5: X=0.58752000 Y=0.54098000 Z=0.40085000 -5: X=0.29098000 Y=0.66248000 Z=0.34915000 -5: X=0.83752000 Y=0.34915000 Z=0.70902000 -5: X=0.09915000 Y=0.41248000 Z=0.04098000 -5: X=0.66248000 Y=0.65085000 Z=0.20902000 -5: X=0.90085000 Y=0.08752000 Z=0.04098000 -5: X=0.83752000 Y=0.65085000 Z=0.79098000 -5: X=0.90085000 Y=0.91248000 Z=0.45902000 -5: X=0.66248000 Y=0.34915000 Z=0.29098000 -5: X=0.09915000 Y=0.58752000 Z=0.45902000 N NPT= 781 R0=.000100000 RMT= 1.06 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 -6: X=0.05448000 Y=0.18117000 Z=0.23653000 MULT=24 ISPLIT= 8 -6: X=0.43117000 Y=0.69552000 Z=0.01347000 -6: X=0.05448000 Y=0.81883000 Z=0.26347000 -6: X=0.23653000 Y=0.05448000 Z=0.18117000 -6: X=0.94552000 Y=0.31883000 Z=0.23653000 -6: X=0.06883000 Y=0.69552000 Z=0.98653000 -6: X=0.30448000 Y=0.51347000 Z=0.06883000 -6: X=0.06883000 Y=0.30448000 Z=0.51347000 -6: X=0.94552000 Y=0.68117000 Z=0.26347000 -6: X=0.76347000 Y=0.44552000 Z=0.18117000 -6: X=0.43117000 Y=0.30448000 Z=0.48653000 -6: X=0.19552000 Y=0.48653000 Z=0.56883000 -6: X=0.23653000 Y=0.94552000 Z=0.31883000 -6: X=0.19552000 Y=0.51347000 Z=0.93117000 -6: X=0.76347000 Y=0.55448000 Z=0.31883000 -6: X=0.30448000 Y=0.48653000 Z=0.43117000 -6: X=0.01347000 Y=0.43117000 Z=0.69552000 -6: X=0.18117000 Y=0.23653000 Z=0.05448000 -6: X=0.48653000 Y=0.56883000 Z=0.19552000 -6: X=0.81883000 Y=0.26347000 Z=0.05448000 -6: X=0.01347000 Y=0.56883000 Z=0.80448000 -6: X=0.81883000 Y=0.73653000 Z=0.44552000 -6: X=0.48653000 Y=0.43117000 Z=0.30448000 -6: X=0.18117000 Y=0.76347000 Z=0.44552000 N NPT= 781 R0=.000100000 RMT= 1.06 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 -7: X=0.03745000 Y=0.05124000 Z=0.38567000 MULT=24 ISPLIT= 8 -7: X=0.30124000 Y=0.71255000 Z=0.86433000 -7: X=0.03745000 Y=0.94876000 Z=0.11433000 -7: X=0.38567000 Y=0.03745000 Z=0.05124000 -7: X=0.96255000 Y=0.44876000 Z=0.38567000 -7: X=0.19876000 Y=0.71255000 Z=0.13567000 -7: X=0.28745000 Y=0.36433000 Z=0.19876000 -7: X=0.19876000 Y=0.28745000 Z=0.36433000 -7: X=0.96255000 Y=0.55124000 Z=0.11433000 -7: X=0.61433000 Y=0.46255000 Z=0.05124000 -7: X=0.30124000 Y=0.28745000 Z=0.63567000 -7: X=0.21255000 Y=0.63567000 Z=0.69876000 -7: X=0.38567000 Y=0.96255000 Z=0.44876000 -7: X=0.21255000 Y=0.36433000 Z=0.80124000 -7: X=0.61433000 Y=0.53745000 Z=0.44876000 -7: X=0.28745000 Y=0.63567000 Z=0.30124000 -7: X=0.86433000 Y=0.30124000 Z=0.71255000 -7: X=0.05124000 Y=0.38567000 Z=0.03745000 -7: X=0.63567000 Y=0.69876000 Z=0.21255000 -7: X=0.94876000 Y=0.11433000 Z=0.03745000 -7: X=0.86433000 Y=0.69876000 Z=0.78745000 -7: X=0.94876000 Y=0.88567000 Z=0.46255000 -7: X=0.63567000 Y=0.30124000 Z=0.28745000 -7: X=0.05124000 Y=0.61433000 Z=0.46255000 C NPT= 781 R0=.000100000 RMT= 1.01 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.04655000 Y=0.13146000 Z=0.21260000 MULT=24 ISPLIT= 8 -8: X=0.38146000 Y=0.70345000 Z=0.03740000 -8: X=0.04655000 Y=0.86854000 Z=0.28740000 -8: X=0.21260000 Y=0.04655000 Z=0.13146000 -8: X=0.95345000 Y=0.36854000 Z=0.21260000 -8: X=0.11854000 Y=0.70345000 Z=0.96260000 -8: X=0.29655000 Y=0.53740000 Z=0.11854000 -8: X=0.11854000 Y=0.29655000 Z=0.53740000 -8: X=0.95345000 Y=0.63146000 Z=0.28740000 -8: X=0.78740000 Y=0.45345000 Z=0.13146000 -8: X=0.38146000 Y=0.29655000 Z=0.46260000 -8: X=0.20345000 Y=0.46260000 Z=0.61854000 -8: X=0.21260000 Y=0.95345000 Z=0.36854000 -8: X=0.20345000 Y=0.53740000 Z=0.88146000 -8: X=0.78740000 Y=0.54655000 Z=0.36854000 -8: X=0.29655000 Y=0.46260000 Z=0.38146000 -8: X=0.03740000 Y=0.38146000 Z=0.70345000 -8: X=0.13146000 Y=0.21260000 Z=0.04655000 -8: X=0.46260000 Y=0.61854000 Z=0.20345000 -8: X=0.86854000 Y=0.28740000 Z=0.04655000 -8: X=0.03740000 Y=0.61854000 Z=0.79655000 -8: X=0.86854000 Y=0.71260000 Z=0.45345000 -8: X=0.46260000 Y=0.38146000 Z=0.29655000 -8: X=0.13146000 Y=0.78740000 Z=0.45345000 C NPT= 781 R0=.000100000 RMT= 1.01 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000