H LATTICE,NONEQUIV.ATOMS 17 189 P-62m MODE OF CALC=RELA unit=bohr 36.552973 36.552973 21.728071 90.000000 90.000000120.000000 ATOM -1: X=0.09810000 Y=0.31860000 Z=0.50000000 MULT= 6 ISPLIT= 8 -1: X=0.22050000 Y=0.90190000 Z=0.50000000 -1: X=0.31860000 Y=0.09810000 Z=0.50000000 -1: X=0.68140000 Y=0.77950000 Z=0.50000000 -1: X=0.77950000 Y=0.68140000 Z=0.50000000 -1: X=0.90190000 Y=0.22050000 Z=0.50000000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.42200000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -2: X=0.57800000 Y=0.57800000 Z=0.50000000 -2: X=0.00000000 Y=0.42200000 Z=0.50000000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.32450000 Y=0.00000000 Z=0.26970000 MULT= 6 ISPLIT= 8 -3: X=0.67550000 Y=0.67550000 Z=0.73030000 -3: X=0.00000000 Y=0.32450000 Z=0.26970000 -3: X=0.32450000 Y=0.00000000 Z=0.73030000 -3: X=0.67550000 Y=0.67550000 Z=0.26970000 -3: X=0.00000000 Y=0.32450000 Z=0.73030000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.16313000 Y=0.48889000 Z=0.36460000 MULT=12 ISPLIT= 8 -4: X=0.32576000 Y=0.83687000 Z=0.63540000 -4: X=0.48889000 Y=0.16313000 Z=0.36460000 -4: X=0.51111000 Y=0.67424000 Z=0.36460000 -4: X=0.67424000 Y=0.51111000 Z=0.63540000 -4: X=0.16313000 Y=0.48889000 Z=0.63540000 -4: X=0.83687000 Y=0.32576000 Z=0.36460000 -4: X=0.32576000 Y=0.83687000 Z=0.36460000 -4: X=0.48889000 Y=0.16313000 Z=0.63540000 -4: X=0.51111000 Y=0.67424000 Z=0.63540000 -4: X=0.67424000 Y=0.51111000 Z=0.36460000 -4: X=0.83687000 Y=0.32576000 Z=0.63540000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.82420000 Y=0.00000000 Z=0.13940000 MULT= 6 ISPLIT= 8 -5: X=0.17580000 Y=0.17580000 Z=0.86060000 -5: X=0.00000000 Y=0.82420000 Z=0.13940000 -5: X=0.82420000 Y=0.00000000 Z=0.86060000 -5: X=0.17580000 Y=0.17580000 Z=0.13940000 -5: X=0.00000000 Y=0.82420000 Z=0.86060000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.65720000 Y=0.00000000 Z=0.22860000 MULT= 6 ISPLIT= 8 -6: X=0.34280000 Y=0.34280000 Z=0.77140000 -6: X=0.00000000 Y=0.65720000 Z=0.22860000 -6: X=0.65720000 Y=0.00000000 Z=0.77140000 -6: X=0.34280000 Y=0.34280000 Z=0.22860000 -6: X=0.00000000 Y=0.65720000 Z=0.77140000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.24360000 Y=0.34490000 Z=0.00000000 MULT= 6 ISPLIT= 8 -7: X=0.10130000 Y=0.75640000 Z=0.00000000 -7: X=0.34490000 Y=0.24360000 Z=0.00000000 -7: X=0.65510000 Y=0.89870000 Z=0.00000000 -7: X=0.89870000 Y=0.65510000 Z=0.00000000 -7: X=0.75640000 Y=0.10130000 Z=0.00000000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.55980000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -8: X=0.44020000 Y=0.44020000 Z=0.00000000 -8: X=0.00000000 Y=0.55980000 Z=0.00000000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -9: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 2 ISPLIT= 4 -9: X=0.66666667 Y=0.33333333 Z=0.00000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.33360000 Y=0.46830000 Z=0.50000000 MULT= 6 ISPLIT= 8 -10: X=0.13470000 Y=0.66640000 Z=0.50000000 -10: X=0.46830000 Y=0.33360000 Z=0.50000000 -10: X=0.53170000 Y=0.86530000 Z=0.50000000 -10: X=0.86530000 Y=0.53170000 Z=0.50000000 -10: X=0.66640000 Y=0.13470000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.78190000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -11: X=0.21810000 Y=0.21810000 Z=0.50000000 -11: X=0.00000000 Y=0.78190000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -12: X=0.21180000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -12: X=0.78820000 Y=0.78820000 Z=0.00000000 -12: X=0.00000000 Y=0.21180000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -13: X=0.12940000 Y=0.00000000 Z=0.31300000 MULT= 6 ISPLIT= 8 -13: X=0.87060000 Y=0.87060000 Z=0.68700000 -13: X=0.00000000 Y=0.12940000 Z=0.31300000 -13: X=0.12940000 Y=0.00000000 Z=0.68700000 -13: X=0.87060000 Y=0.87060000 Z=0.31300000 -13: X=0.00000000 Y=0.12940000 Z=0.68700000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -14: X=0.33430000 Y=0.51250000 Z=0.15850000 MULT=12 ISPLIT= 8 -14: X=0.17820000 Y=0.66570000 Z=0.84150000 -14: X=0.51250000 Y=0.33430000 Z=0.15850000 -14: X=0.48750000 Y=0.82180000 Z=0.15850000 -14: X=0.82180000 Y=0.48750000 Z=0.84150000 -14: X=0.33430000 Y=0.51250000 Z=0.84150000 -14: X=0.66570000 Y=0.17820000 Z=0.15850000 -14: X=0.17820000 Y=0.66570000 Z=0.15850000 -14: X=0.51250000 Y=0.33430000 Z=0.84150000 -14: X=0.48750000 Y=0.82180000 Z=0.84150000 -14: X=0.82180000 Y=0.48750000 Z=0.15850000 -14: X=0.66570000 Y=0.17820000 Z=0.84150000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 2 ISPLIT= 4 -15: X=0.66666667 Y=0.33333333 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.12100000 Y=0.44320000 Z=0.00000000 MULT= 6 ISPLIT= 8 -16: X=0.32220000 Y=0.87900000 Z=0.00000000 -16: X=0.44320000 Y=0.12100000 Z=0.00000000 -16: X=0.55680000 Y=0.67780000 Z=0.00000000 -16: X=0.67780000 Y=0.55680000 Z=0.00000000 -16: X=0.87900000 Y=0.32220000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.17400000 Y=0.32900000 Z=0.24400000 MULT=12 ISPLIT= 8 -17: X=0.15500000 Y=0.82600000 Z=0.75600000 -17: X=0.32900000 Y=0.17400000 Z=0.24400000 -17: X=0.67100000 Y=0.84500000 Z=0.24400000 -17: X=0.84500000 Y=0.67100000 Z=0.75600000 -17: X=0.17400000 Y=0.32900000 Z=0.75600000 -17: X=0.82600000 Y=0.15500000 Z=0.24400000 -17: X=0.15500000 Y=0.82600000 Z=0.24400000 -17: X=0.32900000 Y=0.17400000 Z=0.75600000 -17: X=0.67100000 Y=0.84500000 Z=0.75600000 -17: X=0.84500000 Y=0.67100000 Z=0.24400000 -17: X=0.82600000 Y=0.15500000 Z=0.75600000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000