P LATTICE,NONEQUIV.ATOMS 9 198 P213 MODE OF CALC=RELA unit=bohr 20.220070 20.220070 20.220070 90.000000 90.000000 90.000000 ATOM -1: X=0.02430000 Y=0.20040000 Z=0.37640000 MULT=12 ISPLIT= 8 -1: X=0.47570000 Y=0.79960000 Z=0.87640000 -1: X=0.52430000 Y=0.29960000 Z=0.62360000 -1: X=0.37640000 Y=0.02430000 Z=0.20040000 -1: X=0.97570000 Y=0.70040000 Z=0.12360000 -1: X=0.12360000 Y=0.97570000 Z=0.70040000 -1: X=0.87640000 Y=0.47570000 Z=0.79960000 -1: X=0.62360000 Y=0.52430000 Z=0.29960000 -1: X=0.20040000 Y=0.37640000 Z=0.02430000 -1: X=0.29960000 Y=0.62360000 Z=0.52430000 -1: X=0.70040000 Y=0.12360000 Z=0.97570000 -1: X=0.79960000 Y=0.87640000 Z=0.47570000 Mo NPT= 781 R0=.000010000 RMT= 1.70 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.61370000 Y=0.61370000 Z=0.61370000 MULT= 4 ISPLIT= 4 -2: X=0.88630000 Y=0.38630000 Z=0.11370000 -2: X=0.11370000 Y=0.88630000 Z=0.38630000 -2: X=0.38630000 Y=0.11370000 Z=0.88630000 Mg NPT= 781 R0=.000100000 RMT= 1.92 Z: 12.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.33710000 Y=0.33710000 Z=0.33710000 MULT= 4 ISPLIT= 4 -3: X=0.16290000 Y=0.66290000 Z=0.83710000 -3: X=0.83710000 Y=0.16290000 Z=0.66290000 -3: X=0.66290000 Y=0.83710000 Z=0.16290000 Mg NPT= 781 R0=.000100000 RMT= 1.92 Z: 12.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.82590000 Y=0.82590000 Z=0.82590000 MULT= 4 ISPLIT= 4 -4: X=0.67410000 Y=0.17410000 Z=0.32590000 -4: X=0.32590000 Y=0.67410000 Z=0.17410000 -4: X=0.17410000 Y=0.32590000 Z=0.67410000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.04870000 Y=0.04870000 Z=0.04870000 MULT= 4 ISPLIT= 4 -5: X=0.45130000 Y=0.95130000 Z=0.54870000 -5: X=0.54870000 Y=0.45130000 Z=0.95130000 -5: X=0.95130000 Y=0.54870000 Z=0.45130000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -6: X=0.01850000 Y=0.04470000 Z=0.32910000 MULT=12 ISPLIT= 8 -6: X=0.48150000 Y=0.95530000 Z=0.82910000 -6: X=0.51850000 Y=0.45530000 Z=0.67090000 -6: X=0.32910000 Y=0.01850000 Z=0.04470000 -6: X=0.98150000 Y=0.54470000 Z=0.17090000 -6: X=0.17090000 Y=0.98150000 Z=0.54470000 -6: X=0.82910000 Y=0.48150000 Z=0.95530000 -6: X=0.67090000 Y=0.51850000 Z=0.45530000 -6: X=0.04470000 Y=0.32910000 Z=0.01850000 -6: X=0.45530000 Y=0.67090000 Z=0.51850000 -6: X=0.54470000 Y=0.17090000 Z=0.98150000 -6: X=0.95530000 Y=0.82910000 Z=0.48150000 O NPT= 781 R0=.000100000 RMT= 1.54 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 -7: X=0.05280000 Y=0.79080000 Z=0.23210000 MULT=12 ISPLIT= 8 -7: X=0.44720000 Y=0.20920000 Z=0.73210000 -7: X=0.55280000 Y=0.70920000 Z=0.76790000 -7: X=0.23210000 Y=0.05280000 Z=0.79080000 -7: X=0.94720000 Y=0.29080000 Z=0.26790000 -7: X=0.26790000 Y=0.94720000 Z=0.29080000 -7: X=0.73210000 Y=0.44720000 Z=0.20920000 -7: X=0.76790000 Y=0.55280000 Z=0.70920000 -7: X=0.79080000 Y=0.23210000 Z=0.05280000 -7: X=0.70920000 Y=0.76790000 Z=0.55280000 -7: X=0.29080000 Y=0.26790000 Z=0.94720000 -7: X=0.20920000 Y=0.73210000 Z=0.44720000 O NPT= 781 R0=.000100000 RMT= 1.54 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 -8: X=0.17740000 Y=0.25100000 Z=0.39830000 MULT=12 ISPLIT= 8 -8: X=0.32260000 Y=0.74900000 Z=0.89830000 -8: X=0.67740000 Y=0.24900000 Z=0.60170000 -8: X=0.39830000 Y=0.17740000 Z=0.25100000 -8: X=0.82260000 Y=0.75100000 Z=0.10170000 -8: X=0.10170000 Y=0.82260000 Z=0.75100000 -8: X=0.89830000 Y=0.32260000 Z=0.74900000 -8: X=0.60170000 Y=0.67740000 Z=0.24900000 -8: X=0.25100000 Y=0.39830000 Z=0.17740000 -8: X=0.24900000 Y=0.60170000 Z=0.67740000 -8: X=0.75100000 Y=0.10170000 Z=0.82260000 -8: X=0.74900000 Y=0.89830000 Z=0.32260000 O NPT= 781 R0=.000100000 RMT= 1.54 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 -9: X=0.27670000 Y=0.48110000 Z=0.45270000 MULT=12 ISPLIT= 8 -9: X=0.22330000 Y=0.51890000 Z=0.95270000 -9: X=0.77670000 Y=0.01890000 Z=0.54730000 -9: X=0.45270000 Y=0.27670000 Z=0.48110000 -9: X=0.72330000 Y=0.98110000 Z=0.04730000 -9: X=0.04730000 Y=0.72330000 Z=0.98110000 -9: X=0.95270000 Y=0.22330000 Z=0.51890000 -9: X=0.54730000 Y=0.77670000 Z=0.01890000 -9: X=0.48110000 Y=0.45270000 Z=0.27670000 -9: X=0.01890000 Y=0.54730000 Z=0.77670000 -9: X=0.98110000 Y=0.04730000 Z=0.72330000 -9: X=0.51890000 Y=0.95270000 Z=0.22330000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000