H LATTICE,NONEQUIV.ATOMS 10 159 P31c MODE OF CALC=RELA unit=bohr 19.010645 19.010645 27.778974 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.74500000 MULT= 2 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.24500000 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=0.18750000 Y=0.51280000 Z=0.32020000 MULT= 6 ISPLIT= 8 -3: X=0.48720000 Y=0.67470000 Z=0.32020000 -3: X=0.51280000 Y=0.18750000 Z=0.82020000 -3: X=0.32530000 Y=0.81250000 Z=0.32020000 -3: X=0.81250000 Y=0.32530000 Z=0.82020000 -3: X=0.67470000 Y=0.48720000 Z=0.82020000 Mo NPT= 781 R0=.000010000 RMT= 2.42 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.34220000 Y=0.52070000 Z=0.17560000 MULT= 6 ISPLIT= 8 -4: X=0.47930000 Y=0.82150000 Z=0.17560000 -4: X=0.52070000 Y=0.34220000 Z=0.67560000 -4: X=0.17850000 Y=0.65780000 Z=0.17560000 -4: X=0.65780000 Y=0.17850000 Z=0.67560000 -4: X=0.82150000 Y=0.47930000 Z=0.67560000 Mo NPT= 781 R0=.000010000 RMT= 2.42 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.32800000 Y=0.03300000 Z=0.41200000 MULT= 6 ISPLIT= 8 -5: X=0.96700000 Y=0.29500000 Z=0.41200000 -5: X=0.03300000 Y=0.32800000 Z=0.91200000 -5: X=0.70500000 Y=0.67200000 Z=0.41200000 -5: X=0.67200000 Y=0.70500000 Z=0.91200000 -5: X=0.29500000 Y=0.96700000 Z=0.91200000 Br NPT= 781 R0=.000050000 RMT= 2.43 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=0.37200000 Y=0.32100000 Z=0.08000000 MULT= 6 ISPLIT= 8 -6: X=0.67900000 Y=0.05100000 Z=0.08000000 -6: X=0.32100000 Y=0.37200000 Z=0.58000000 -6: X=0.94900000 Y=0.62800000 Z=0.08000000 -6: X=0.62800000 Y=0.94900000 Z=0.58000000 -6: X=0.05100000 Y=0.67900000 Z=0.58000000 Br NPT= 781 R0=.000050000 RMT= 2.43 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=0.37500000 Z=0.17600000 MULT= 6 ISPLIT= 8 -7: X=0.62500000 Y=0.68600000 Z=0.17600000 -7: X=0.37500000 Y=0.06100000 Z=0.67600000 -7: X=0.31400000 Y=0.93900000 Z=0.17600000 -7: X=0.93900000 Y=0.31400000 Z=0.67600000 -7: X=0.68600000 Y=0.62500000 Z=0.67600000 Cl NPT= 781 R0=.000100000 RMT= 2.19 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=0.34700000 Y=0.39000000 Z=0.31900000 MULT= 6 ISPLIT= 8 -8: X=0.61000000 Y=0.95700000 Z=0.31900000 -8: X=0.39000000 Y=0.34700000 Z=0.81900000 -8: X=0.04300000 Y=0.65300000 Z=0.31900000 -8: X=0.65300000 Y=0.04300000 Z=0.81900000 -8: X=0.95700000 Y=0.61000000 Z=0.81900000 Cl NPT= 781 R0=.000100000 RMT= 2.19 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=0.48800000 MULT= 2 ISPLIT= 4 -9: X=0.66666667 Y=0.33333333 Z=0.98800000 Cl NPT= 781 R0=.000100000 RMT= 2.19 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=0.03700000 MULT= 2 ISPLIT= 4 -10: X=0.66666667 Y=0.33333333 Z=0.53700000 Cl NPT= 781 R0=.000100000 RMT= 2.19 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000