H LATTICE,NONEQUIV.ATOMS 6 186 P63mc MODE OF CALC=RELA unit=bohr 17.621696 17.621696 13.934841 90.000000 90.000000120.000000 ATOM -1: X=0.16200000 Y=0.83800000 Z=0.21300000 MULT= 6 ISPLIT= 8 -1: X=0.32400000 Y=0.16200000 Z=0.71300000 -1: X=0.83800000 Y=0.16200000 Z=0.71300000 -1: X=0.16200000 Y=0.32400000 Z=0.21300000 -1: X=0.67600000 Y=0.83800000 Z=0.21300000 -1: X=0.83800000 Y=0.67600000 Z=0.71300000 Li NPT= 781 R0=.000100000 RMT= 2.06 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.85000000 MULT= 2 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.35000000 Li NPT= 781 R0=.000100000 RMT= 2.06 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.51300000 Y=0.48700000 Z=0.00500000 MULT= 6 ISPLIT= 8 -3: X=0.02600000 Y=0.51300000 Z=0.50500000 -3: X=0.48700000 Y=0.51300000 Z=0.50500000 -3: X=0.51300000 Y=0.02600000 Z=0.00500000 -3: X=0.97400000 Y=0.48700000 Z=0.00500000 -3: X=0.48700000 Y=0.97400000 Z=0.50500000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -4: X=0.00000000 Y=0.00000000 Z=0.50000000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.83600000 Y=0.16400000 Z=0.26600000 MULT= 6 ISPLIT= 8 -5: X=0.67200000 Y=0.83600000 Z=0.76600000 -5: X=0.16400000 Y=0.83600000 Z=0.76600000 -5: X=0.83600000 Y=0.67200000 Z=0.26600000 -5: X=0.32800000 Y=0.16400000 Z=0.26600000 -5: X=0.16400000 Y=0.32800000 Z=0.76600000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.33333333 Y=0.66666667 Z=0.22700000 MULT= 2 ISPLIT= 4 -6: X=0.66666666 Y=0.33333333 Z=0.72700000 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