H LATTICE,NONEQUIV.ATOMS 10 189 P-62m MODE OF CALC=RELA unit=bohr 19.562256 19.562256 33.155245 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.35030000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.64970000 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=0.21150000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -2: X=0.78850000 Y=0.78850000 Z=0.50000000 -2: X=0.00000000 Y=0.21150000 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=0.71530000 Y=0.00000000 Z=0.40830000 MULT= 6 ISPLIT= 8 -3: X=0.28470000 Y=0.28470000 Z=0.59170000 -3: X=0.00000000 Y=0.71530000 Z=0.40830000 -3: X=0.71530000 Y=0.00000000 Z=0.59170000 -3: X=0.28470000 Y=0.28470000 Z=0.40830000 -3: X=0.00000000 Y=0.71530000 Z=0.59170000 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=0.29250000 Y=0.46460000 Z=0.00000000 MULT= 6 ISPLIT= 8 -4: X=0.17210000 Y=0.70750000 Z=0.00000000 -4: X=0.46460000 Y=0.29250000 Z=0.00000000 -4: X=0.53540000 Y=0.82790000 Z=0.00000000 -4: X=0.82790000 Y=0.53540000 Z=0.00000000 -4: X=0.70750000 Y=0.17210000 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=0.38220000 Y=0.00000000 Z=0.10060000 MULT= 6 ISPLIT= 8 -5: X=0.61780000 Y=0.61780000 Z=0.89940000 -5: X=0.00000000 Y=0.38220000 Z=0.10060000 -5: X=0.38220000 Y=0.00000000 Z=0.89940000 -5: X=0.61780000 Y=0.61780000 Z=0.10060000 -5: X=0.00000000 Y=0.38220000 Z=0.89940000 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=0.15770000 MULT= 4 ISPLIT= 4 -6: X=0.33333334 Y=0.66666667 Z=0.84230000 -6: X=0.66666667 Y=0.33333333 Z=0.15770000 -6: X=0.66666666 Y=0.33333333 Z=0.84230000 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=0.39000000 Y=0.00000000 Z=0.31640000 MULT= 6 ISPLIT= 8 -7: X=0.61000000 Y=0.61000000 Z=0.68360000 -7: X=0.00000000 Y=0.39000000 Z=0.31640000 -7: X=0.39000000 Y=0.00000000 Z=0.68360000 -7: X=0.61000000 Y=0.61000000 Z=0.31640000 -7: X=0.00000000 Y=0.39000000 Z=0.68360000 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=0.72800000 Y=0.00000000 Z=0.18900000 MULT= 6 ISPLIT= 8 -9: X=0.27200000 Y=0.27200000 Z=0.81100000 -9: X=0.00000000 Y=0.72800000 Z=0.18900000 -9: X=0.72800000 Y=0.00000000 Z=0.81100000 -9: X=0.27200000 Y=0.27200000 Z=0.18900000 -9: X=0.00000000 Y=0.72800000 Z=0.81100000 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 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