H LATTICE,NONEQUIV.ATOMS 9 176 P63/m MODE OF CALC=RELA unit=bohr 22.603959 22.603959 26.284201 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.08250000 MULT= 4 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.91750000 -1: X=0.66666666 Y=0.33333333 Z=0.58250000 -1: X=0.33333334 Y=0.66666667 Z=0.41750000 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=0.25120000 Y=0.10730000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.74880000 Y=0.89270000 Z=0.75000000 -3: X=0.14390000 Y=0.25120000 Z=0.75000000 -3: X=0.85610000 Y=0.74880000 Z=0.25000000 -3: X=0.89270000 Y=0.14390000 Z=0.25000000 -3: X=0.10730000 Y=0.85610000 Z=0.75000000 Mg NPT= 781 R0=.000100000 RMT= 2.44 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=0.14980000 Y=0.27100000 Z=0.08270000 MULT=12 ISPLIT= 8 -4: X=0.85020000 Y=0.72900000 Z=0.91730000 -4: X=0.87880000 Y=0.14980000 Z=0.58270000 -4: X=0.12120000 Y=0.85020000 Z=0.41730000 -4: X=0.72900000 Y=0.87880000 Z=0.08270000 -4: X=0.27100000 Y=0.12120000 Z=0.91730000 -4: X=0.85020000 Y=0.72900000 Z=0.58270000 -4: X=0.14980000 Y=0.27100000 Z=0.41730000 -4: X=0.12120000 Y=0.85020000 Z=0.08270000 -4: X=0.87880000 Y=0.14980000 Z=0.91730000 -4: X=0.27100000 Y=0.12120000 Z=0.58270000 -4: X=0.72900000 Y=0.87880000 Z=0.41730000 Mg NPT= 781 R0=.000100000 RMT= 2.44 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=0.37490000 Y=0.43140000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.62510000 Y=0.56860000 Z=0.75000000 -5: X=0.94350000 Y=0.37490000 Z=0.75000000 -5: X=0.05650000 Y=0.62510000 Z=0.25000000 -5: X=0.56860000 Y=0.94350000 Z=0.25000000 -5: X=0.43140000 Y=0.05650000 Z=0.75000000 Mg NPT= 781 R0=.000100000 RMT= 2.44 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=0.43260000 Y=0.05470000 Z=0.08410000 MULT=12 ISPLIT= 8 -6: X=0.56740000 Y=0.94530000 Z=0.91590000 -6: X=0.37790000 Y=0.43260000 Z=0.58410000 -6: X=0.62210000 Y=0.56740000 Z=0.41590000 -6: X=0.94530000 Y=0.37790000 Z=0.08410000 -6: X=0.05470000 Y=0.62210000 Z=0.91590000 -6: X=0.56740000 Y=0.94530000 Z=0.58410000 -6: X=0.43260000 Y=0.05470000 Z=0.41590000 -6: X=0.62210000 Y=0.56740000 Z=0.08410000 -6: X=0.37790000 Y=0.43260000 Z=0.91590000 -6: X=0.05470000 Y=0.62210000 Z=0.58410000 -6: X=0.94530000 Y=0.37790000 Z=0.41590000 Mg NPT= 781 R0=.000100000 RMT= 2.44 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=0.12970000 MULT= 4 ISPLIT= 4 -7: X=0.00000000 Y=0.00000000 Z=0.87030000 -7: X=0.00000000 Y=0.00000000 Z=0.62970000 -7: X=0.00000000 Y=0.00000000 Z=0.37030000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.41112000 Y=0.29516000 Z=0.08462000 MULT=12 ISPLIT= 8 -8: X=0.58888000 Y=0.70484000 Z=0.91538000 -8: X=0.11596000 Y=0.41112000 Z=0.58462000 -8: X=0.88404000 Y=0.58888000 Z=0.41538000 -8: X=0.70484000 Y=0.11596000 Z=0.08462000 -8: X=0.29516000 Y=0.88404000 Z=0.91538000 -8: X=0.58888000 Y=0.70484000 Z=0.58462000 -8: X=0.41112000 Y=0.29516000 Z=0.41538000 -8: X=0.88404000 Y=0.58888000 Z=0.08462000 -8: X=0.11596000 Y=0.41112000 Z=0.91538000 -8: X=0.29516000 Y=0.88404000 Z=0.58462000 -8: X=0.70484000 Y=0.11596000 Z=0.41538000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.11683000 Y=0.41589000 Z=0.25000000 MULT= 6 ISPLIT= 8 -9: X=0.88317000 Y=0.58411000 Z=0.75000000 -9: X=0.70094000 Y=0.11683000 Z=0.75000000 -9: X=0.29906000 Y=0.88317000 Z=0.25000000 -9: X=0.58411000 Y=0.70094000 Z=0.25000000 -9: X=0.41589000 Y=0.29906000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000