H LATTICE,NONEQUIV.ATOMS 9 176 P63/m MODE OF CALC=RELA unit=bohr 22.379838 22.379838 26.102409 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.08264000 MULT= 4 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.91736000 -1: X=0.66666666 Y=0.33333333 Z=0.58264000 -1: X=0.33333334 Y=0.66666667 Z=0.41736000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.66666667 Y=0.33333333 Z=0.25000000 MULT= 2 ISPLIT= 4 -2: X=0.33333333 Y=0.66666667 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25740000 Y=0.11130000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.74260000 Y=0.88870000 Z=0.75000000 -3: X=0.14610000 Y=0.25740000 Z=0.75000000 -3: X=0.85390000 Y=0.74260000 Z=0.25000000 -3: X=0.88870000 Y=0.14610000 Z=0.25000000 -3: X=0.11130000 Y=0.85390000 Z=0.75000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.14720000 Y=0.27020000 Z=0.08320000 MULT=12 ISPLIT= 8 -4: X=0.85280000 Y=0.72980000 Z=0.91680000 -4: X=0.87700000 Y=0.14720000 Z=0.58320000 -4: X=0.12300000 Y=0.85280000 Z=0.41680000 -4: X=0.72980000 Y=0.87700000 Z=0.08320000 -4: X=0.27020000 Y=0.12300000 Z=0.91680000 -4: X=0.85280000 Y=0.72980000 Z=0.58320000 -4: X=0.14720000 Y=0.27020000 Z=0.41680000 -4: X=0.12300000 Y=0.85280000 Z=0.08320000 -4: X=0.87700000 Y=0.14720000 Z=0.91680000 -4: X=0.27020000 Y=0.12300000 Z=0.58320000 -4: X=0.72980000 Y=0.87700000 Z=0.41680000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.37430000 Y=0.43230000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.62570000 Y=0.56770000 Z=0.75000000 -5: X=0.94200000 Y=0.37430000 Z=0.75000000 -5: X=0.05800000 Y=0.62570000 Z=0.25000000 -5: X=0.56770000 Y=0.94200000 Z=0.25000000 -5: X=0.43230000 Y=0.05800000 Z=0.75000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.43370000 Y=0.05630000 Z=0.08367000 MULT=12 ISPLIT= 8 -6: X=0.56630000 Y=0.94370000 Z=0.91633000 -6: X=0.37740000 Y=0.43370000 Z=0.58367000 -6: X=0.62260000 Y=0.56630000 Z=0.41633000 -6: X=0.94370000 Y=0.37740000 Z=0.08367000 -6: X=0.05630000 Y=0.62260000 Z=0.91633000 -6: X=0.56630000 Y=0.94370000 Z=0.58367000 -6: X=0.43370000 Y=0.05630000 Z=0.41633000 -6: X=0.62260000 Y=0.56630000 Z=0.08367000 -6: X=0.37740000 Y=0.43370000 Z=0.91633000 -6: X=0.05630000 Y=0.62260000 Z=0.58367000 -6: X=0.94370000 Y=0.37740000 Z=0.41633000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.13834000 MULT= 4 ISPLIT= 4 -7: X=0.00000000 Y=0.00000000 Z=0.86166000 -7: X=0.00000000 Y=0.00000000 Z=0.63834000 -7: X=0.00000000 Y=0.00000000 Z=0.36166000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.40826000 Y=0.29491000 Z=0.08386000 MULT=12 ISPLIT= 8 -8: X=0.59174000 Y=0.70509000 Z=0.91614000 -8: X=0.11335000 Y=0.40826000 Z=0.58386000 -8: X=0.88665000 Y=0.59174000 Z=0.41614000 -8: X=0.70509000 Y=0.11335000 Z=0.08386000 -8: X=0.29491000 Y=0.88665000 Z=0.91614000 -8: X=0.59174000 Y=0.70509000 Z=0.58386000 -8: X=0.40826000 Y=0.29491000 Z=0.41614000 -8: X=0.88665000 Y=0.59174000 Z=0.08386000 -8: X=0.11335000 Y=0.40826000 Z=0.91614000 -8: X=0.29491000 Y=0.88665000 Z=0.58386000 -8: X=0.70509000 Y=0.11335000 Z=0.41614000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.11403000 Y=0.41352000 Z=0.25000000 MULT= 6 ISPLIT= 8 -9: X=0.88597000 Y=0.58648000 Z=0.75000000 -9: X=0.70051000 Y=0.11403000 Z=0.75000000 -9: X=0.29949000 Y=0.88597000 Z=0.25000000 -9: X=0.58648000 Y=0.70051000 Z=0.25000000 -9: X=0.41352000 Y=0.29949000 Z=0.75000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000