H LATTICE,NONEQUIV.ATOMS 10 159 P31c MODE OF CALC=RELA unit=bohr 19.029542 19.029542 27.873460 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.74600000 MULT= 2 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.24600000 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 -2: X=0.00000000 Y=0.00000000 Z=0.03400000 MULT= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.53400000 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 -3: X=0.19000000 Y=0.51510000 Z=0.32010000 MULT= 6 ISPLIT= 8 -3: X=0.48490000 Y=0.67490000 Z=0.32010000 -3: X=0.51510000 Y=0.19000000 Z=0.82010000 -3: X=0.32510000 Y=0.81000000 Z=0.32010000 -3: X=0.81000000 Y=0.32510000 Z=0.82010000 -3: X=0.67490000 Y=0.48490000 Z=0.82010000 W NPT= 781 R0=.000005000 RMT= 2.34 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.34350000 Y=0.52100000 Z=0.17630000 MULT= 6 ISPLIT= 8 -4: X=0.47900000 Y=0.82250000 Z=0.17630000 -4: X=0.52100000 Y=0.34350000 Z=0.67630000 -4: X=0.17750000 Y=0.65650000 Z=0.17630000 -4: X=0.65650000 Y=0.17750000 Z=0.67630000 -4: X=0.82250000 Y=0.47900000 Z=0.67630000 W NPT= 781 R0=.000005000 RMT= 2.34 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.32600000 Y=0.03100000 Z=0.41100000 MULT= 6 ISPLIT= 8 -5: X=0.96900000 Y=0.29500000 Z=0.41100000 -5: X=0.03100000 Y=0.32600000 Z=0.91100000 -5: X=0.70500000 Y=0.67400000 Z=0.41100000 -5: X=0.67400000 Y=0.70500000 Z=0.91100000 -5: X=0.29500000 Y=0.96900000 Z=0.91100000 Br NPT= 781 R0=.000050000 RMT= 2.36 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.36900000 Y=0.32100000 Z=0.08100000 MULT= 6 ISPLIT= 8 -6: X=0.67900000 Y=0.04800000 Z=0.08100000 -6: X=0.32100000 Y=0.36900000 Z=0.58100000 -6: X=0.95200000 Y=0.63100000 Z=0.08100000 -6: X=0.63100000 Y=0.95200000 Z=0.58100000 -6: X=0.04800000 Y=0.67900000 Z=0.58100000 Br NPT= 781 R0=.000050000 RMT= 2.36 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.06100000 Y=0.36900000 Z=0.17600000 MULT= 6 ISPLIT= 8 -7: X=0.63100000 Y=0.69200000 Z=0.17600000 -7: X=0.36900000 Y=0.06100000 Z=0.67600000 -7: X=0.30800000 Y=0.93900000 Z=0.17600000 -7: X=0.93900000 Y=0.30800000 Z=0.67600000 -7: X=0.69200000 Y=0.63100000 Z=0.67600000 Cl NPT= 781 R0=.000100000 RMT= 2.02 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.35000000 Y=0.39000000 Z=0.31800000 MULT= 6 ISPLIT= 8 -8: X=0.61000000 Y=0.96000000 Z=0.31800000 -8: X=0.39000000 Y=0.35000000 Z=0.81800000 -8: X=0.04000000 Y=0.65000000 Z=0.31800000 -8: X=0.65000000 Y=0.04000000 Z=0.81800000 -8: X=0.96000000 Y=0.61000000 Z=0.81800000 Cl NPT= 781 R0=.000100000 RMT= 2.02 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.33333333 Y=0.66666667 Z=0.44100000 MULT= 2 ISPLIT= 4 -9: X=0.66666667 Y=0.33333333 Z=0.94100000 Cl NPT= 781 R0=.000100000 RMT= 2.02 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.33333333 Y=0.66666667 Z=0.03300000 MULT= 2 ISPLIT= 4 -10: X=0.66666667 Y=0.33333333 Z=0.53300000 Cl NPT= 781 R0=.000100000 RMT= 2.02 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000