H LATTICE,NONEQUIV.ATOMS 10 176 P63/m MODE OF CALC=RELA unit=bohr 18.056333 18.056333 34.846550 90.000000 90.000000120.000000 ATOM -1: X=0.51300000 Y=0.16900000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.48700000 Y=0.83100000 Z=0.75000000 -1: X=0.34400000 Y=0.51300000 Z=0.75000000 -1: X=0.65600000 Y=0.48700000 Z=0.25000000 -1: X=0.83100000 Y=0.34400000 Z=0.25000000 -1: X=0.16900000 Y=0.65600000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.42 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16500000 Y=0.01400000 Z=0.05700000 MULT=12 ISPLIT= 8 -2: X=0.83500000 Y=0.98600000 Z=0.94300000 -2: X=0.15100000 Y=0.16500000 Z=0.55700000 -2: X=0.84900000 Y=0.83500000 Z=0.44300000 -2: X=0.98600000 Y=0.15100000 Z=0.05700000 -2: X=0.01400000 Y=0.84900000 Z=0.94300000 -2: X=0.83500000 Y=0.98600000 Z=0.55700000 -2: X=0.16500000 Y=0.01400000 Z=0.44300000 -2: X=0.84900000 Y=0.83500000 Z=0.05700000 -2: X=0.15100000 Y=0.16500000 Z=0.94300000 -2: X=0.01400000 Y=0.84900000 Z=0.55700000 -2: X=0.98600000 Y=0.15100000 Z=0.44300000 Mo NPT= 781 R0=.000010000 RMT= 2.42 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50400000 Y=0.31800000 Z=0.13300000 MULT=12 ISPLIT= 8 -3: X=0.49600000 Y=0.68200000 Z=0.86700000 -3: X=0.18600000 Y=0.50400000 Z=0.63300000 -3: X=0.81400000 Y=0.49600000 Z=0.36700000 -3: X=0.68200000 Y=0.18600000 Z=0.13300000 -3: X=0.31800000 Y=0.81400000 Z=0.86700000 -3: X=0.49600000 Y=0.68200000 Z=0.63300000 -3: X=0.50400000 Y=0.31800000 Z=0.36700000 -3: X=0.81400000 Y=0.49600000 Z=0.13300000 -3: X=0.18600000 Y=0.50400000 Z=0.86700000 -3: X=0.31800000 Y=0.81400000 Z=0.63300000 -3: X=0.68200000 Y=0.18600000 Z=0.36700000 Mo NPT= 781 R0=.000010000 RMT= 2.42 Z: 42.00000 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=0.12900000 MULT= 4 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.87100000 -4: X=0.66666666 Y=0.33333333 Z=0.62900000 -4: X=0.33333334 Y=0.66666667 Z=0.37100000 Li NPT= 781 R0=.000100000 RMT= 2.14 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 -5: X=0.04600000 Y=0.21300000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.95400000 Y=0.78700000 Z=0.75000000 -5: X=0.83300000 Y=0.04600000 Z=0.75000000 -5: X=0.16700000 Y=0.95400000 Z=0.25000000 -5: X=0.78700000 Y=0.83300000 Z=0.25000000 -5: X=0.21300000 Y=0.16700000 Z=0.75000000 Li NPT= 781 R0=.000100000 RMT= 2.14 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 -6: X=0.00000000 Y=0.00000000 Z=0.16200000 MULT= 4 ISPLIT= 4 -6: X=0.00000000 Y=0.00000000 Z=0.83800000 -6: X=0.00000000 Y=0.00000000 Z=0.66200000 -6: X=0.00000000 Y=0.00000000 Z=0.33800000 S NPT= 781 R0=.000100000 RMT= 2.10 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.33333333 Y=0.66666667 Z=0.53000000 MULT= 4 ISPLIT= 4 -7: X=0.66666667 Y=0.33333333 Z=0.47000000 -7: X=0.66666666 Y=0.33333333 Z=0.03000000 -7: X=0.33333334 Y=0.66666667 Z=0.97000000 S NPT= 781 R0=.000100000 RMT= 2.10 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.35400000 Y=0.31400000 Z=0.25000000 MULT= 6 ISPLIT= 8 -8: X=0.64600000 Y=0.68600000 Z=0.75000000 -8: X=0.04000000 Y=0.35400000 Z=0.75000000 -8: X=0.96000000 Y=0.64600000 Z=0.25000000 -8: X=0.68600000 Y=0.04000000 Z=0.25000000 -8: X=0.31400000 Y=0.96000000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.10 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.28600000 Y=0.32000000 Z=0.05100000 MULT=12 ISPLIT= 8 -9: X=0.71400000 Y=0.68000000 Z=0.94900000 -9: X=0.96600000 Y=0.28600000 Z=0.55100000 -9: X=0.03400000 Y=0.71400000 Z=0.44900000 -9: X=0.68000000 Y=0.96600000 Z=0.05100000 -9: X=0.32000000 Y=0.03400000 Z=0.94900000 -9: X=0.71400000 Y=0.68000000 Z=0.55100000 -9: X=0.28600000 Y=0.32000000 Z=0.44900000 -9: X=0.03400000 Y=0.71400000 Z=0.05100000 -9: X=0.96600000 Y=0.28600000 Z=0.94900000 -9: X=0.32000000 Y=0.03400000 Z=0.55100000 -9: X=0.68000000 Y=0.96600000 Z=0.44900000 S NPT= 781 R0=.000100000 RMT= 2.10 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.37900000 Y=0.00900000 Z=0.13900000 MULT=12 ISPLIT= 8 -10: X=0.62100000 Y=0.99100000 Z=0.86100000 -10: X=0.37000000 Y=0.37900000 Z=0.63900000 -10: X=0.63000000 Y=0.62100000 Z=0.36100000 -10: X=0.99100000 Y=0.37000000 Z=0.13900000 -10: X=0.00900000 Y=0.63000000 Z=0.86100000 -10: X=0.62100000 Y=0.99100000 Z=0.63900000 -10: X=0.37900000 Y=0.00900000 Z=0.36100000 -10: X=0.63000000 Y=0.62100000 Z=0.13900000 -10: X=0.37000000 Y=0.37900000 Z=0.86100000 -10: X=0.00900000 Y=0.63000000 Z=0.63900000 -10: X=0.99100000 Y=0.37000000 Z=0.36100000 S NPT= 781 R0=.000100000 RMT= 2.10 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000