H LATTICE,NONEQUIV.ATOMS 12 194 P63/mmc MODE OF CALC=RELA unit=bohr 21.043990 21.043990 55.467241 90.000000 90.000000120.000000 ATOM -1: X=0.23390000 Y=0.46780000 Z=0.05443000 MULT=12 ISPLIT= 8 -1: X=0.76610000 Y=0.53220000 Z=0.94557000 -1: X=0.76610000 Y=0.23390000 Z=0.55443000 -1: X=0.23390000 Y=0.76610000 Z=0.44557000 -1: X=0.46780000 Y=0.23390000 Z=0.55443000 -1: X=0.53220000 Y=0.76610000 Z=0.44557000 -1: X=0.53220000 Y=0.76610000 Z=0.05443000 -1: X=0.46780000 Y=0.23390000 Z=0.94557000 -1: X=0.76610000 Y=0.53220000 Z=0.55443000 -1: X=0.23390000 Y=0.46780000 Z=0.44557000 -1: X=0.23390000 Y=0.76610000 Z=0.05443000 -1: X=0.76610000 Y=0.23390000 Z=0.94557000 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 -2: X=0.33333333 Y=0.66666667 Z=0.53030000 MULT= 4 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.46970000 -2: X=0.66666666 Y=0.33333333 Z=0.03030000 -2: X=0.33333334 Y=0.66666667 Z=0.96970000 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=0.13980000 MULT= 4 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.86020000 -3: X=0.66666666 Y=0.33333333 Z=0.63980000 -3: X=0.33333334 Y=0.66666667 Z=0.36020000 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=0.00000000 Y=0.00000000 Z=0.15870000 MULT= 4 ISPLIT= 4 -4: X=0.00000000 Y=0.00000000 Z=0.84130000 -4: X=0.00000000 Y=0.00000000 Z=0.65870000 -4: X=0.00000000 Y=0.00000000 Z=0.34130000 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=0.15860000 Y=0.31720000 Z=0.69658000 MULT=12 ISPLIT= 8 -5: X=0.84140000 Y=0.68280000 Z=0.30342000 -5: X=0.84140000 Y=0.15860000 Z=0.19658000 -5: X=0.15860000 Y=0.84140000 Z=0.80342000 -5: X=0.31720000 Y=0.15860000 Z=0.19658000 -5: X=0.68280000 Y=0.84140000 Z=0.80342000 -5: X=0.68280000 Y=0.84140000 Z=0.69658000 -5: X=0.31720000 Y=0.15860000 Z=0.30342000 -5: X=0.84140000 Y=0.68280000 Z=0.19658000 -5: X=0.15860000 Y=0.31720000 Z=0.80342000 -5: X=0.15860000 Y=0.84140000 Z=0.69658000 -5: X=0.84140000 Y=0.15860000 Z=0.30342000 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 -6: X=0.10420000 Y=0.20840000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.89580000 Y=0.79160000 Z=0.75000000 -6: X=0.89580000 Y=0.10420000 Z=0.75000000 -6: X=0.10420000 Y=0.89580000 Z=0.25000000 -6: X=0.20840000 Y=0.10420000 Z=0.75000000 -6: X=0.79160000 Y=0.89580000 Z=0.25000000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.12900000 Y=0.25800000 Z=0.55890000 MULT=12 ISPLIT= 8 -7: X=0.87100000 Y=0.74200000 Z=0.44110000 -7: X=0.87100000 Y=0.12900000 Z=0.05890000 -7: X=0.12900000 Y=0.87100000 Z=0.94110000 -7: X=0.25800000 Y=0.12900000 Z=0.05890000 -7: X=0.74200000 Y=0.87100000 Z=0.94110000 -7: X=0.74200000 Y=0.87100000 Z=0.55890000 -7: X=0.25800000 Y=0.12900000 Z=0.44110000 -7: X=0.87100000 Y=0.74200000 Z=0.05890000 -7: X=0.12900000 Y=0.25800000 Z=0.94110000 -7: X=0.12900000 Y=0.87100000 Z=0.55890000 -7: X=0.87100000 Y=0.12900000 Z=0.44110000 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 -8: X=0.45560000 Y=0.91120000 Z=0.25000000 MULT= 6 ISPLIT= 8 -8: X=0.54440000 Y=0.08880000 Z=0.75000000 -8: X=0.54440000 Y=0.45560000 Z=0.75000000 -8: X=0.45560000 Y=0.54440000 Z=0.25000000 -8: X=0.91120000 Y=0.45560000 Z=0.75000000 -8: X=0.08880000 Y=0.54440000 Z=0.25000000 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 -9: X=0.53740000 Y=0.07480000 Z=0.12470000 MULT=12 ISPLIT= 8 -9: X=0.46260000 Y=0.92520000 Z=0.87530000 -9: X=0.46260000 Y=0.53740000 Z=0.62470000 -9: X=0.53740000 Y=0.46260000 Z=0.37530000 -9: X=0.07480000 Y=0.53740000 Z=0.62470000 -9: X=0.92520000 Y=0.46260000 Z=0.37530000 -9: X=0.92520000 Y=0.46260000 Z=0.12470000 -9: X=0.07480000 Y=0.53740000 Z=0.87530000 -9: X=0.46260000 Y=0.92520000 Z=0.62470000 -9: X=0.53740000 Y=0.07480000 Z=0.37530000 -9: X=0.53740000 Y=0.46260000 Z=0.12470000 -9: X=0.46260000 Y=0.53740000 Z=0.87530000 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 -10: X=0.33333333 Y=0.66666667 Z=0.75000000 MULT= 2 ISPLIT= 4 -10: X=0.66666667 Y=0.33333333 Z=0.25000000 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=0.16300000 Y=0.32600000 Z=0.15270000 MULT=12 ISPLIT= 8 -11: X=0.83700000 Y=0.67400000 Z=0.84730000 -11: X=0.83700000 Y=0.16300000 Z=0.65270000 -11: X=0.16300000 Y=0.83700000 Z=0.34730000 -11: X=0.32600000 Y=0.16300000 Z=0.65270000 -11: X=0.67400000 Y=0.83700000 Z=0.34730000 -11: X=0.67400000 Y=0.83700000 Z=0.15270000 -11: X=0.32600000 Y=0.16300000 Z=0.84730000 -11: X=0.83700000 Y=0.67400000 Z=0.65270000 -11: X=0.16300000 Y=0.32600000 Z=0.34730000 -11: X=0.16300000 Y=0.83700000 Z=0.15270000 -11: X=0.83700000 Y=0.16300000 Z=0.84730000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -12: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -12: X=0.50000000 Y=0.50000000 Z=0.50000000 -12: X=0.00000000 Y=0.50000000 Z=0.50000000 -12: X=0.00000000 Y=0.50000000 Z=0.00000000 -12: X=0.50000000 Y=0.00000000 Z=0.50000000 -12: X=0.50000000 Y=0.50000000 Z=0.00000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000