H LATTICE,NONEQUIV.ATOMS 9 173 P63 MODE OF CALC=RELA unit=bohr 18.137591 18.137591 22.493410 90.000000 90.000000120.000000 ATOM -1: X=0.55686000 Y=0.14515000 Z=0.33926000 MULT= 6 ISPLIT= 8 -1: X=0.41171000 Y=0.55686000 Z=0.83926000 -1: X=0.85485000 Y=0.41171000 Z=0.33926000 -1: X=0.44314000 Y=0.85485000 Z=0.83926000 -1: X=0.58829000 Y=0.44314000 Z=0.33926000 -1: X=0.14515000 Y=0.58829000 Z=0.83926000 W NPT= 781 R0=.000005000 RMT= 2.41 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=0.33333333 Y=0.66666667 Z=0.29876000 MULT= 2 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.79876000 Sn NPT= 781 R0=.000010000 RMT= 2.38 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 -3: X=0.00000000 Y=0.00000000 Z=0.25809000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.75809000 Sn NPT= 781 R0=.000010000 RMT= 2.38 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 -4: X=0.33333333 Y=0.66666667 Z=0.68720000 MULT= 2 ISPLIT= 4 -4: X=0.66666666 Y=0.33333333 Z=0.18720000 Cl NPT= 781 R0=.000100000 RMT= 2.05 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 -5: X=0.44110000 Y=0.23970000 Z=0.47630000 MULT= 6 ISPLIT= 8 -5: X=0.20140000 Y=0.44110000 Z=0.97630000 -5: X=0.76030000 Y=0.20140000 Z=0.47630000 -5: X=0.55890000 Y=0.76030000 Z=0.97630000 -5: X=0.79860000 Y=0.55890000 Z=0.47630000 -5: X=0.23970000 Y=0.79860000 Z=0.97630000 Cl NPT= 781 R0=.000100000 RMT= 2.05 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 -6: X=0.32400000 Y=0.02040000 Z=0.22250000 MULT= 6 ISPLIT= 8 -6: X=0.30360000 Y=0.32400000 Z=0.72250000 -6: X=0.97960000 Y=0.30360000 Z=0.22250000 -6: X=0.67600000 Y=0.97960000 Z=0.72250000 -6: X=0.69640000 Y=0.67600000 Z=0.22250000 -6: X=0.02040000 Y=0.69640000 Z=0.72250000 Cl NPT= 781 R0=.000100000 RMT= 2.05 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 -7: X=0.10220000 Y=0.50620000 Z=0.45270000 MULT= 6 ISPLIT= 8 -7: X=0.59600000 Y=0.10220000 Z=0.95270000 -7: X=0.49380000 Y=0.59600000 Z=0.45270000 -7: X=0.89780000 Y=0.49380000 Z=0.95270000 -7: X=0.40400000 Y=0.89780000 Z=0.45270000 -7: X=0.50620000 Y=0.40400000 Z=0.95270000 Cl NPT= 781 R0=.000100000 RMT= 2.05 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=0.34590000 Y=0.36200000 Z=0.23630000 MULT= 6 ISPLIT= 8 -8: X=0.98390000 Y=0.34590000 Z=0.73630000 -8: X=0.63800000 Y=0.98390000 Z=0.23630000 -8: X=0.65410000 Y=0.63800000 Z=0.73630000 -8: X=0.01610000 Y=0.65410000 Z=0.23630000 -8: X=0.36200000 Y=0.01610000 Z=0.73630000 Cl NPT= 781 R0=.000100000 RMT= 2.05 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=0.00000000 Y=0.00000000 Z=0.05980000 MULT= 2 ISPLIT= 4 -9: X=0.00000000 Y=0.00000000 Z=0.55980000 Cl NPT= 781 R0=.000100000 RMT= 2.05 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000