H LATTICE,NONEQUIV.ATOMS 10 189 P-62m MODE OF CALC=RELA unit=bohr 19.511044 19.511044 33.179811 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.34900000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.65100000 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=0.21230000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -2: X=0.78770000 Y=0.78770000 Z=0.50000000 -2: X=0.00000000 Y=0.21230000 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=0.71450000 Y=0.00000000 Z=0.40890000 MULT= 6 ISPLIT= 8 -3: X=0.28550000 Y=0.28550000 Z=0.59110000 -3: X=0.00000000 Y=0.71450000 Z=0.40890000 -3: X=0.71450000 Y=0.00000000 Z=0.59110000 -3: X=0.28550000 Y=0.28550000 Z=0.40890000 -3: X=0.00000000 Y=0.71450000 Z=0.59110000 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=0.29200000 Y=0.46390000 Z=0.00000000 MULT= 6 ISPLIT= 8 -4: X=0.17190000 Y=0.70800000 Z=0.00000000 -4: X=0.46390000 Y=0.29200000 Z=0.00000000 -4: X=0.53610000 Y=0.82810000 Z=0.00000000 -4: X=0.82810000 Y=0.53610000 Z=0.00000000 -4: X=0.70800000 Y=0.17190000 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=0.38010000 Y=0.00000000 Z=0.10050000 MULT= 6 ISPLIT= 8 -5: X=0.61990000 Y=0.61990000 Z=0.89950000 -5: X=0.00000000 Y=0.38010000 Z=0.10050000 -5: X=0.38010000 Y=0.00000000 Z=0.89950000 -5: X=0.61990000 Y=0.61990000 Z=0.10050000 -5: X=0.00000000 Y=0.38010000 Z=0.89950000 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=0.15660000 MULT= 4 ISPLIT= 4 -6: X=0.33333334 Y=0.66666667 Z=0.84340000 -6: X=0.66666667 Y=0.33333333 Z=0.15660000 -6: X=0.66666666 Y=0.33333333 Z=0.84340000 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=0.38800000 Y=0.00000000 Z=0.31560000 MULT= 6 ISPLIT= 8 -7: X=0.61200000 Y=0.61200000 Z=0.68440000 -7: X=0.00000000 Y=0.38800000 Z=0.31560000 -7: X=0.38800000 Y=0.00000000 Z=0.68440000 -7: X=0.61200000 Y=0.61200000 Z=0.31560000 -7: X=0.00000000 Y=0.38800000 Z=0.68440000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 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 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.73000000 Y=0.00000000 Z=0.18920000 MULT= 6 ISPLIT= 8 -9: X=0.27000000 Y=0.27000000 Z=0.81080000 -9: X=0.00000000 Y=0.73000000 Z=0.18920000 -9: X=0.73000000 Y=0.00000000 Z=0.81080000 -9: X=0.27000000 Y=0.27000000 Z=0.18920000 -9: X=0.00000000 Y=0.73000000 Z=0.81080000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 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 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000