H LATTICE,NONEQUIV.ATOMS 10 186 P63mc MODE OF CALC=RELA unit=bohr 11.345349 11.345349 29.894334 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 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=0.00000000 Y=0.00000000 Z=0.24070000 MULT= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.74070000 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 -3: X=0.33333333 Y=0.66666667 Z=0.40050000 MULT= 2 ISPLIT= 4 -3: X=0.66666666 Y=0.33333333 Z=0.90050000 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 -4: X=0.33333333 Y=0.66666667 Z=0.60500000 MULT= 2 ISPLIT= 4 -4: X=0.66666666 Y=0.33333333 Z=0.10500000 Li NPT= 781 R0=.000100000 RMT= 1.53 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33333333 Y=0.66666667 Z=0.82990000 MULT= 2 ISPLIT= 4 -5: X=0.66666666 Y=0.33333333 Z=0.32990000 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 -6: X=0.33333333 Y=0.66666667 Z=0.10120000 MULT= 2 ISPLIT= 4 -6: X=0.66666666 Y=0.33333333 Z=0.60120000 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 -7: X=0.82740000 Y=0.17260000 Z=0.36490000 MULT= 6 ISPLIT= 8 -7: X=0.65480000 Y=0.82740000 Z=0.86490000 -7: X=0.17260000 Y=0.82740000 Z=0.86490000 -7: X=0.82740000 Y=0.65480000 Z=0.36490000 -7: X=0.34520000 Y=0.17260000 Z=0.36490000 -7: X=0.17260000 Y=0.34520000 Z=0.86490000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.33333333 Y=0.66666667 Z=0.71920000 MULT= 2 ISPLIT= 4 -8: X=0.66666666 Y=0.33333333 Z=0.21920000 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=0.49300000 Y=0.50700000 Z=0.06250000 MULT= 6 ISPLIT= 8 -9: X=0.98600000 Y=0.49300000 Z=0.56250000 -9: X=0.50700000 Y=0.49300000 Z=0.56250000 -9: X=0.49300000 Y=0.98600000 Z=0.06250000 -9: X=0.01400000 Y=0.50700000 Z=0.06250000 -9: X=0.50700000 Y=0.01400000 Z=0.56250000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.33333333 Y=0.66666667 Z=0.21000000 MULT= 2 ISPLIT= 4 -10: X=0.66666666 Y=0.33333333 Z=0.71000000 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