H LATTICE,NONEQUIV.ATOMS 9 173 P63 MODE OF CALC=RELA unit=bohr 17.058558 17.058558 15.518431 90.000000 90.000000120.000000 ATOM -1: X=0.03560000 Y=0.34730000 Z=0.49880000 MULT= 6 ISPLIT= 8 -1: X=0.68830000 Y=0.03560000 Z=0.99880000 -1: X=0.65270000 Y=0.68830000 Z=0.49880000 -1: X=0.96440000 Y=0.65270000 Z=0.99880000 -1: X=0.31170000 Y=0.96440000 Z=0.49880000 -1: X=0.34730000 Y=0.31170000 Z=0.99880000 As NPT= 781 R0=.000050000 RMT= 1.58 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.02150000 Y=0.34430000 Z=0.07760000 MULT= 6 ISPLIT= 8 -2: X=0.67720000 Y=0.02150000 Z=0.57760000 -2: X=0.65570000 Y=0.67720000 Z=0.07760000 -2: X=0.97850000 Y=0.65570000 Z=0.57760000 -2: X=0.32280000 Y=0.97850000 Z=0.07760000 -2: X=0.34430000 Y=0.32280000 Z=0.57760000 Zn NPT= 781 R0=.000050000 RMT= 1.82 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.39590000 Y=0.22380000 Z=0.14240000 MULT= 6 ISPLIT= 8 -3: X=0.17210000 Y=0.39590000 Z=0.64240000 -3: X=0.77620000 Y=0.17210000 Z=0.14240000 -3: X=0.60410000 Y=0.77620000 Z=0.64240000 -3: X=0.82790000 Y=0.60410000 Z=0.14240000 -3: X=0.22380000 Y=0.82790000 Z=0.64240000 O NPT= 781 R0=.000100000 RMT= 1.43 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.13700000 Y=0.39500000 Z=0.29100000 MULT= 6 ISPLIT= 8 -4: X=0.74200000 Y=0.13700000 Z=0.79100000 -4: X=0.60500000 Y=0.74200000 Z=0.29100000 -4: X=0.86300000 Y=0.60500000 Z=0.79100000 -4: X=0.25800000 Y=0.86300000 Z=0.29100000 -4: X=0.39500000 Y=0.25800000 Z=0.79100000 O NPT= 781 R0=.000100000 RMT= 1.43 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.10360000 Y=0.57220000 Z=0.00310000 MULT= 6 ISPLIT= 8 -5: X=0.53140000 Y=0.10360000 Z=0.50310000 -5: X=0.42780000 Y=0.53140000 Z=0.00310000 -5: X=0.89640000 Y=0.42780000 Z=0.50310000 -5: X=0.46860000 Y=0.89640000 Z=0.00310000 -5: X=0.57220000 Y=0.46860000 Z=0.50310000 O NPT= 781 R0=.000100000 RMT= 1.43 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.12750000 Y=0.22450000 Z=0.03120000 MULT= 6 ISPLIT= 8 -6: X=0.90300000 Y=0.12750000 Z=0.53120000 -6: X=0.77550000 Y=0.90300000 Z=0.03120000 -6: X=0.87250000 Y=0.77550000 Z=0.53120000 -6: X=0.09700000 Y=0.87250000 Z=0.03120000 -6: X=0.22450000 Y=0.09700000 Z=0.53120000 O NPT= 781 R0=.000100000 RMT= 1.43 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.33333333 Y=0.66666667 Z=0.80440000 MULT= 2 ISPLIT= 4 -7: X=0.66666666 Y=0.33333333 Z=0.30440000 Na NPT= 781 R0=.000100000 RMT= 2.12 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.00000000 Z=0.30970000 MULT= 2 ISPLIT= 4 -8: X=0.00000000 Y=0.00000000 Z=0.80970000 Na NPT= 781 R0=.000100000 RMT= 2.12 Z: 11.00000 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=0.35600000 MULT= 2 ISPLIT= 4 -9: X=0.66666666 Y=0.33333333 Z=0.85600000 Na NPT= 781 R0=.000100000 RMT= 2.12 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000