H LATTICE,NONEQUIV.ATOMS 5 186 P63mc MODE OF CALC=RELA unit=bohr 17.283435 17.283435 13.553116 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.66666666 Y=0.33333333 Z=0.50000000 W NPT= 781 R0=.000005000 RMT= 2.40 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 -2: X=0.53180000 Y=0.46820000 Z=0.10790000 MULT= 6 ISPLIT= 8 -2: X=0.06360000 Y=0.53180000 Z=0.60790000 -2: X=0.46820000 Y=0.53180000 Z=0.60790000 -2: X=0.53180000 Y=0.06360000 Z=0.10790000 -2: X=0.93640000 Y=0.46820000 Z=0.10790000 -2: X=0.46820000 Y=0.93640000 Z=0.60790000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.14680000 Y=0.85320000 Z=0.28480000 MULT= 6 ISPLIT= 8 -3: X=0.29360000 Y=0.14680000 Z=0.78480000 -3: X=0.85320000 Y=0.14680000 Z=0.78480000 -3: X=0.14680000 Y=0.29360000 Z=0.28480000 -3: X=0.70640000 Y=0.85320000 Z=0.28480000 -3: X=0.85320000 Y=0.70640000 Z=0.78480000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.31630000 MULT= 2 ISPLIT= 4 -4: X=0.66666666 Y=0.33333333 Z=0.81630000 P NPT= 781 R0=.000100000 RMT= 1.86 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.80560000 Y=0.19440000 Z=0.39350000 MULT= 6 ISPLIT= 8 -5: X=0.61120000 Y=0.80560000 Z=0.89350000 -5: X=0.19440000 Y=0.80560000 Z=0.89350000 -5: X=0.80560000 Y=0.61120000 Z=0.39350000 -5: X=0.38880000 Y=0.19440000 Z=0.39350000 -5: X=0.19440000 Y=0.38880000 Z=0.89350000 P NPT= 781 R0=.000100000 RMT= 1.86 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000