P LATTICE,NONEQUIV.ATOMS 13 223 Pm-3n MODE OF CALC=RELA unit=bohr 33.873341 33.873341 33.873341 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.14340000 Z=0.64340000 MULT=24 ISPLIT= 8 -1: X=0.75000000 Y=0.85660000 Z=0.35660000 -1: X=0.35660000 Y=0.75000000 Z=0.14340000 -1: X=0.64340000 Y=0.25000000 Z=0.85660000 -1: X=0.25000000 Y=0.85660000 Z=0.35660000 -1: X=0.75000000 Y=0.14340000 Z=0.64340000 -1: X=0.64340000 Y=0.25000000 Z=0.14340000 -1: X=0.35660000 Y=0.75000000 Z=0.85660000 -1: X=0.75000000 Y=0.85660000 Z=0.64340000 -1: X=0.25000000 Y=0.14340000 Z=0.35660000 -1: X=0.64340000 Y=0.75000000 Z=0.85660000 -1: X=0.35660000 Y=0.25000000 Z=0.14340000 -1: X=0.75000000 Y=0.14340000 Z=0.35660000 -1: X=0.25000000 Y=0.85660000 Z=0.64340000 -1: X=0.35660000 Y=0.25000000 Z=0.85660000 -1: X=0.64340000 Y=0.75000000 Z=0.14340000 -1: X=0.14340000 Y=0.35660000 Z=0.75000000 -1: X=0.85660000 Y=0.64340000 Z=0.25000000 -1: X=0.14340000 Y=0.64340000 Z=0.25000000 -1: X=0.85660000 Y=0.35660000 Z=0.75000000 -1: X=0.85660000 Y=0.64340000 Z=0.75000000 -1: X=0.14340000 Y=0.35660000 Z=0.25000000 -1: X=0.85660000 Y=0.35660000 Z=0.25000000 -1: X=0.14340000 Y=0.64340000 Z=0.75000000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 ATOM -2: X=0.00000000 Y=0.35800000 Z=0.38430000 MULT=24 ISPLIT= 8 -2: X=0.00000000 Y=0.64200000 Z=0.61570000 -2: X=0.14200000 Y=0.50000000 Z=0.88430000 -2: X=0.85800000 Y=0.50000000 Z=0.11570000 -2: X=0.38430000 Y=0.00000000 Z=0.35800000 -2: X=0.61570000 Y=0.00000000 Z=0.64200000 -2: X=0.00000000 Y=0.64200000 Z=0.38430000 -2: X=0.00000000 Y=0.35800000 Z=0.61570000 -2: X=0.50000000 Y=0.88430000 Z=0.85800000 -2: X=0.50000000 Y=0.11570000 Z=0.14200000 -2: X=0.85800000 Y=0.50000000 Z=0.88430000 -2: X=0.14200000 Y=0.50000000 Z=0.11570000 -2: X=0.61570000 Y=0.00000000 Z=0.35800000 -2: X=0.38430000 Y=0.00000000 Z=0.64200000 -2: X=0.50000000 Y=0.11570000 Z=0.85800000 -2: X=0.50000000 Y=0.88430000 Z=0.14200000 -2: X=0.88430000 Y=0.14200000 Z=0.50000000 -2: X=0.11570000 Y=0.85800000 Z=0.50000000 -2: X=0.35800000 Y=0.38430000 Z=0.00000000 -2: X=0.64200000 Y=0.61570000 Z=0.00000000 -2: X=0.88430000 Y=0.85800000 Z=0.50000000 -2: X=0.11570000 Y=0.14200000 Z=0.50000000 -2: X=0.64200000 Y=0.38430000 Z=0.00000000 -2: X=0.35800000 Y=0.61570000 Z=0.00000000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.13580000 Z=0.14520000 MULT=24 ISPLIT= 8 -3: X=0.00000000 Y=0.86420000 Z=0.85480000 -3: X=0.36420000 Y=0.50000000 Z=0.64520000 -3: X=0.63580000 Y=0.50000000 Z=0.35480000 -3: X=0.14520000 Y=0.00000000 Z=0.13580000 -3: X=0.85480000 Y=0.00000000 Z=0.86420000 -3: X=0.00000000 Y=0.86420000 Z=0.14520000 -3: X=0.00000000 Y=0.13580000 Z=0.85480000 -3: X=0.50000000 Y=0.64520000 Z=0.63580000 -3: X=0.50000000 Y=0.35480000 Z=0.36420000 -3: X=0.63580000 Y=0.50000000 Z=0.64520000 -3: X=0.36420000 Y=0.50000000 Z=0.35480000 -3: X=0.85480000 Y=0.00000000 Z=0.13580000 -3: X=0.14520000 Y=0.00000000 Z=0.86420000 -3: X=0.50000000 Y=0.35480000 Z=0.63580000 -3: X=0.50000000 Y=0.64520000 Z=0.36420000 -3: X=0.64520000 Y=0.36420000 Z=0.50000000 -3: X=0.35480000 Y=0.63580000 Z=0.50000000 -3: X=0.13580000 Y=0.14520000 Z=0.00000000 -3: X=0.86420000 Y=0.85480000 Z=0.00000000 -3: X=0.64520000 Y=0.63580000 Z=0.50000000 -3: X=0.35480000 Y=0.36420000 Z=0.50000000 -3: X=0.86420000 Y=0.14520000 Z=0.00000000 -3: X=0.13580000 Y=0.85480000 Z=0.00000000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.36340000 Z=0.11500000 MULT=24 ISPLIT= 8 -4: X=0.00000000 Y=0.63660000 Z=0.88500000 -4: X=0.13660000 Y=0.50000000 Z=0.61500000 -4: X=0.86340000 Y=0.50000000 Z=0.38500000 -4: X=0.11500000 Y=0.00000000 Z=0.36340000 -4: X=0.88500000 Y=0.00000000 Z=0.63660000 -4: X=0.00000000 Y=0.63660000 Z=0.11500000 -4: X=0.00000000 Y=0.36340000 Z=0.88500000 -4: X=0.50000000 Y=0.61500000 Z=0.86340000 -4: X=0.50000000 Y=0.38500000 Z=0.13660000 -4: X=0.86340000 Y=0.50000000 Z=0.61500000 -4: X=0.13660000 Y=0.50000000 Z=0.38500000 -4: X=0.88500000 Y=0.00000000 Z=0.36340000 -4: X=0.11500000 Y=0.00000000 Z=0.63660000 -4: X=0.50000000 Y=0.38500000 Z=0.86340000 -4: X=0.50000000 Y=0.61500000 Z=0.13660000 -4: X=0.61500000 Y=0.13660000 Z=0.50000000 -4: X=0.38500000 Y=0.86340000 Z=0.50000000 -4: X=0.36340000 Y=0.11500000 Z=0.00000000 -4: X=0.63660000 Y=0.88500000 Z=0.00000000 -4: X=0.61500000 Y=0.86340000 Z=0.50000000 -4: X=0.38500000 Y=0.13660000 Z=0.50000000 -4: X=0.63660000 Y=0.11500000 Z=0.00000000 -4: X=0.36340000 Y=0.88500000 Z=0.00000000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.13100000 Y=0.13100000 Z=0.13100000 MULT=16 ISPLIT= 4 -5: X=0.86900000 Y=0.86900000 Z=0.86900000 -5: X=0.36900000 Y=0.63100000 Z=0.63100000 -5: X=0.63100000 Y=0.36900000 Z=0.36900000 -5: X=0.13100000 Y=0.86900000 Z=0.86900000 -5: X=0.86900000 Y=0.13100000 Z=0.13100000 -5: X=0.86900000 Y=0.86900000 Z=0.13100000 -5: X=0.13100000 Y=0.13100000 Z=0.86900000 -5: X=0.63100000 Y=0.63100000 Z=0.36900000 -5: X=0.36900000 Y=0.36900000 Z=0.63100000 -5: X=0.63100000 Y=0.36900000 Z=0.63100000 -5: X=0.36900000 Y=0.63100000 Z=0.36900000 -5: X=0.86900000 Y=0.13100000 Z=0.86900000 -5: X=0.13100000 Y=0.86900000 Z=0.13100000 -5: X=0.36900000 Y=0.36900000 Z=0.36900000 -5: X=0.63100000 Y=0.63100000 Z=0.63100000 S NPT= 781 R0=.000100000 RMT= 1.94 Z: 16.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -6: X=0.11680000 Y=0.13320000 Z=0.36700000 MULT=48 ISPLIT= 8 -6: X=0.88320000 Y=0.86680000 Z=0.63300000 -6: X=0.36680000 Y=0.61680000 Z=0.86700000 -6: X=0.63320000 Y=0.38320000 Z=0.13300000 -6: X=0.11680000 Y=0.86680000 Z=0.63300000 -6: X=0.88320000 Y=0.13320000 Z=0.36700000 -6: X=0.36700000 Y=0.11680000 Z=0.13320000 -6: X=0.63300000 Y=0.88320000 Z=0.86680000 -6: X=0.88320000 Y=0.86680000 Z=0.36700000 -6: X=0.11680000 Y=0.13320000 Z=0.63300000 -6: X=0.63320000 Y=0.61680000 Z=0.13300000 -6: X=0.36680000 Y=0.38320000 Z=0.86700000 -6: X=0.38320000 Y=0.86700000 Z=0.63320000 -6: X=0.61680000 Y=0.13300000 Z=0.36680000 -6: X=0.63320000 Y=0.38320000 Z=0.86700000 -6: X=0.36680000 Y=0.61680000 Z=0.13300000 -6: X=0.88320000 Y=0.13320000 Z=0.63300000 -6: X=0.11680000 Y=0.86680000 Z=0.36700000 -6: X=0.63300000 Y=0.88320000 Z=0.13320000 -6: X=0.36700000 Y=0.11680000 Z=0.86680000 -6: X=0.36680000 Y=0.38320000 Z=0.13300000 -6: X=0.63320000 Y=0.61680000 Z=0.86700000 -6: X=0.61680000 Y=0.13300000 Z=0.63320000 -6: X=0.38320000 Y=0.86700000 Z=0.36680000 -6: X=0.36700000 Y=0.88320000 Z=0.86680000 -6: X=0.63300000 Y=0.11680000 Z=0.13320000 -6: X=0.61680000 Y=0.86700000 Z=0.36680000 -6: X=0.38320000 Y=0.13300000 Z=0.63320000 -6: X=0.63300000 Y=0.11680000 Z=0.86680000 -6: X=0.36700000 Y=0.88320000 Z=0.13320000 -6: X=0.38320000 Y=0.13300000 Z=0.36680000 -6: X=0.61680000 Y=0.86700000 Z=0.63320000 -6: X=0.86700000 Y=0.36680000 Z=0.61680000 -6: X=0.13300000 Y=0.63320000 Z=0.38320000 -6: X=0.13320000 Y=0.36700000 Z=0.11680000 -6: X=0.86680000 Y=0.63300000 Z=0.88320000 -6: X=0.13300000 Y=0.63320000 Z=0.61680000 -6: X=0.86700000 Y=0.36680000 Z=0.38320000 -6: X=0.86680000 Y=0.63300000 Z=0.11680000 -6: X=0.13320000 Y=0.36700000 Z=0.88320000 -6: X=0.86700000 Y=0.63320000 Z=0.38320000 -6: X=0.13300000 Y=0.36680000 Z=0.61680000 -6: X=0.86680000 Y=0.36700000 Z=0.88320000 -6: X=0.13320000 Y=0.63300000 Z=0.11680000 -6: X=0.13300000 Y=0.36680000 Z=0.38320000 -6: X=0.86700000 Y=0.63320000 Z=0.61680000 -6: X=0.13320000 Y=0.63300000 Z=0.88320000 -6: X=0.86680000 Y=0.36700000 Z=0.11680000 S NPT= 781 R0=.000100000 RMT= 1.94 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 7: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 2 7: X=0.50000000 Y=0.50000000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 2.28 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.25000000 Y=0.50000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -8: X=0.75000000 Y=0.50000000 Z=0.00000000 -8: X=0.00000000 Y=0.75000000 Z=0.50000000 -8: X=0.00000000 Y=0.25000000 Z=0.50000000 -8: X=0.50000000 Y=0.00000000 Z=0.75000000 -8: X=0.50000000 Y=0.00000000 Z=0.25000000 Cl NPT= 781 R0=.000100000 RMT= 2.28 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 ATOM -9: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 6 ISPLIT= 8 -9: X=0.00000000 Y=0.50000000 Z=0.00000000 -9: X=0.50000000 Y=0.00000000 Z=0.50000000 -9: X=0.50000000 Y=0.00000000 Z=0.00000000 -9: X=0.00000000 Y=0.00000000 Z=0.50000000 -9: X=0.50000000 Y=0.50000000 Z=0.00000000 Cl NPT= 781 R0=.000100000 RMT= 2.28 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -10: X=0.75000000 Y=0.00000000 Z=0.50000000 -10: X=0.50000000 Y=0.75000000 Z=0.00000000 -10: X=0.50000000 Y=0.25000000 Z=0.00000000 -10: X=0.00000000 Y=0.50000000 Z=0.75000000 -10: X=0.00000000 Y=0.50000000 Z=0.25000000 Cl NPT= 781 R0=.000100000 RMT= 2.28 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 ATOM -11: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 8 ISPLIT= 4 -11: X=0.75000000 Y=0.75000000 Z=0.75000000 -11: X=0.25000000 Y=0.75000000 Z=0.75000000 -11: X=0.75000000 Y=0.25000000 Z=0.25000000 -11: X=0.75000000 Y=0.75000000 Z=0.25000000 -11: X=0.25000000 Y=0.25000000 Z=0.75000000 -11: X=0.75000000 Y=0.25000000 Z=0.75000000 -11: X=0.25000000 Y=0.75000000 Z=0.25000000 Cl NPT= 781 R0=.000100000 RMT= 2.28 Z: 17.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -12: X=0.24200000 Y=0.00000000 Z=0.00000000 MULT=12 ISPLIT= 8 -12: X=0.75800000 Y=0.00000000 Z=0.00000000 -12: X=0.50000000 Y=0.74200000 Z=0.50000000 -12: X=0.50000000 Y=0.25800000 Z=0.50000000 -12: X=0.00000000 Y=0.24200000 Z=0.00000000 -12: X=0.00000000 Y=0.75800000 Z=0.00000000 -12: X=0.25800000 Y=0.50000000 Z=0.50000000 -12: X=0.74200000 Y=0.50000000 Z=0.50000000 -12: X=0.50000000 Y=0.50000000 Z=0.74200000 -12: X=0.50000000 Y=0.50000000 Z=0.25800000 -12: X=0.00000000 Y=0.00000000 Z=0.24200000 -12: X=0.00000000 Y=0.00000000 Z=0.75800000 Cl NPT= 781 R0=.000100000 RMT= 2.28 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -13: X=0.00000000 Y=0.25700000 Z=0.24600000 MULT=24 ISPLIT= 8 -13: X=0.00000000 Y=0.74300000 Z=0.75400000 -13: X=0.24300000 Y=0.50000000 Z=0.74600000 -13: X=0.75700000 Y=0.50000000 Z=0.25400000 -13: X=0.24600000 Y=0.00000000 Z=0.25700000 -13: X=0.75400000 Y=0.00000000 Z=0.74300000 -13: X=0.00000000 Y=0.74300000 Z=0.24600000 -13: X=0.00000000 Y=0.25700000 Z=0.75400000 -13: X=0.50000000 Y=0.74600000 Z=0.75700000 -13: X=0.50000000 Y=0.25400000 Z=0.24300000 -13: X=0.75700000 Y=0.50000000 Z=0.74600000 -13: X=0.24300000 Y=0.50000000 Z=0.25400000 -13: X=0.75400000 Y=0.00000000 Z=0.25700000 -13: X=0.24600000 Y=0.00000000 Z=0.74300000 -13: X=0.50000000 Y=0.25400000 Z=0.75700000 -13: X=0.50000000 Y=0.74600000 Z=0.24300000 -13: X=0.74600000 Y=0.24300000 Z=0.50000000 -13: X=0.25400000 Y=0.75700000 Z=0.50000000 -13: X=0.25700000 Y=0.24600000 Z=0.00000000 -13: X=0.74300000 Y=0.75400000 Z=0.00000000 -13: X=0.74600000 Y=0.75700000 Z=0.50000000 -13: X=0.25400000 Y=0.24300000 Z=0.50000000 -13: X=0.74300000 Y=0.24600000 Z=0.00000000 -13: X=0.25700000 Y=0.75400000 Z=0.00000000 Cl NPT= 781 R0=.000100000 RMT= 2.28 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000