H LATTICE,NONEQUIV.ATOMS 10 189 P-62m MODE OF CALC=RELA unit=bohr 19.847794 19.847794 34.283412 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.35500000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.64500000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.79000000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -2: X=0.21000000 Y=0.21000000 Z=0.50000000 -2: X=0.00000000 Y=0.79000000 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=0.27900000 Y=0.00000000 Z=0.40980000 MULT= 6 ISPLIT= 8 -3: X=0.72100000 Y=0.72100000 Z=0.59020000 -3: X=0.00000000 Y=0.27900000 Z=0.40980000 -3: X=0.27900000 Y=0.00000000 Z=0.59020000 -3: X=0.72100000 Y=0.72100000 Z=0.40980000 -3: X=0.00000000 Y=0.27900000 Z=0.59020000 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=0.17300000 Y=0.46900000 Z=0.00000000 MULT= 6 ISPLIT= 8 -4: X=0.29600000 Y=0.82700000 Z=0.00000000 -4: X=0.46900000 Y=0.17300000 Z=0.00000000 -4: X=0.53100000 Y=0.70400000 Z=0.00000000 -4: X=0.70400000 Y=0.53100000 Z=0.00000000 -4: X=0.82700000 Y=0.29600000 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 -5: X=0.61300000 Y=0.00000000 Z=0.09640000 MULT= 6 ISPLIT= 8 -5: X=0.38700000 Y=0.38700000 Z=0.90360000 -5: X=0.00000000 Y=0.61300000 Z=0.09640000 -5: X=0.61300000 Y=0.00000000 Z=0.90360000 -5: X=0.38700000 Y=0.38700000 Z=0.09640000 -5: X=0.00000000 Y=0.61300000 Z=0.90360000 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=0.33333333 Y=0.66666667 Z=0.15000000 MULT= 4 ISPLIT= 4 -6: X=0.33333334 Y=0.66666667 Z=0.85000000 -6: X=0.66666667 Y=0.33333333 Z=0.15000000 -6: X=0.66666666 Y=0.33333333 Z=0.85000000 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 -7: X=0.61000000 Y=0.00000000 Z=0.31400000 MULT= 6 ISPLIT= 8 -7: X=0.39000000 Y=0.39000000 Z=0.68600000 -7: X=0.00000000 Y=0.61000000 Z=0.31400000 -7: X=0.61000000 Y=0.00000000 Z=0.68600000 -7: X=0.39000000 Y=0.39000000 Z=0.31400000 -7: X=0.00000000 Y=0.61000000 Z=0.68600000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 2 ISPLIT= 4 -8: X=0.66666667 Y=0.33333333 Z=0.50000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.26800000 Y=0.00000000 Z=0.18700000 MULT= 6 ISPLIT= 8 -9: X=0.73200000 Y=0.73200000 Z=0.81300000 -9: X=0.00000000 Y=0.26800000 Z=0.18700000 -9: X=0.26800000 Y=0.00000000 Z=0.81300000 -9: X=0.73200000 Y=0.73200000 Z=0.18700000 -9: X=0.00000000 Y=0.26800000 Z=0.81300000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000