H LATTICE,NONEQUIV.ATOMS 9 176 P63/m MODE OF CALC=RELA unit=bohr 17.627365 17.627365 35.296305 90.000000 90.000000120.000000 ATOM -1: X=0.51000000 Y=0.16200000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.49000000 Y=0.83800000 Z=0.75000000 -1: X=0.34800000 Y=0.51000000 Z=0.75000000 -1: X=0.65200000 Y=0.49000000 Z=0.25000000 -1: X=0.83800000 Y=0.34800000 Z=0.25000000 -1: X=0.16200000 Y=0.65200000 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=0.17200000 Y=0.01500000 Z=0.05900000 MULT=12 ISPLIT= 8 -2: X=0.82800000 Y=0.98500000 Z=0.94100000 -2: X=0.15700000 Y=0.17200000 Z=0.55900000 -2: X=0.84300000 Y=0.82800000 Z=0.44100000 -2: X=0.98500000 Y=0.15700000 Z=0.05900000 -2: X=0.01500000 Y=0.84300000 Z=0.94100000 -2: X=0.82800000 Y=0.98500000 Z=0.55900000 -2: X=0.17200000 Y=0.01500000 Z=0.44100000 -2: X=0.84300000 Y=0.82800000 Z=0.05900000 -2: X=0.15700000 Y=0.17200000 Z=0.94100000 -2: X=0.01500000 Y=0.84300000 Z=0.55900000 -2: X=0.98500000 Y=0.15700000 Z=0.44100000 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=0.49800000 Y=0.31700000 Z=0.13100000 MULT=12 ISPLIT= 8 -3: X=0.50200000 Y=0.68300000 Z=0.86900000 -3: X=0.18100000 Y=0.49800000 Z=0.63100000 -3: X=0.81900000 Y=0.50200000 Z=0.36900000 -3: X=0.68300000 Y=0.18100000 Z=0.13100000 -3: X=0.31700000 Y=0.81900000 Z=0.86900000 -3: X=0.50200000 Y=0.68300000 Z=0.63100000 -3: X=0.49800000 Y=0.31700000 Z=0.36900000 -3: X=0.81900000 Y=0.50200000 Z=0.13100000 -3: X=0.18100000 Y=0.49800000 Z=0.86900000 -3: X=0.31700000 Y=0.81900000 Z=0.63100000 -3: X=0.68300000 Y=0.18100000 Z=0.36900000 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 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 -5: X=0.00000000 Y=0.00000000 Z=0.15900000 MULT= 4 ISPLIT= 4 -5: X=0.00000000 Y=0.00000000 Z=0.84100000 -5: X=0.00000000 Y=0.00000000 Z=0.65900000 -5: X=0.00000000 Y=0.00000000 Z=0.34100000 S NPT= 781 R0=.000100000 RMT= 2.08 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 -6: X=0.33333333 Y=0.66666667 Z=0.53100000 MULT= 4 ISPLIT= 4 -6: X=0.66666667 Y=0.33333333 Z=0.46900000 -6: X=0.66666666 Y=0.33333333 Z=0.03100000 -6: X=0.33333334 Y=0.66666667 Z=0.96900000 S NPT= 781 R0=.000100000 RMT= 2.08 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=0.35000000 Y=0.30500000 Z=0.25000000 MULT= 6 ISPLIT= 8 -7: X=0.65000000 Y=0.69500000 Z=0.75000000 -7: X=0.04500000 Y=0.35000000 Z=0.75000000 -7: X=0.95500000 Y=0.65000000 Z=0.25000000 -7: X=0.69500000 Y=0.04500000 Z=0.25000000 -7: X=0.30500000 Y=0.95500000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.08 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=0.28300000 Y=0.31600000 Z=0.05100000 MULT=12 ISPLIT= 8 -8: X=0.71700000 Y=0.68400000 Z=0.94900000 -8: X=0.96700000 Y=0.28300000 Z=0.55100000 -8: X=0.03300000 Y=0.71700000 Z=0.44900000 -8: X=0.68400000 Y=0.96700000 Z=0.05100000 -8: X=0.31600000 Y=0.03300000 Z=0.94900000 -8: X=0.71700000 Y=0.68400000 Z=0.55100000 -8: X=0.28300000 Y=0.31600000 Z=0.44900000 -8: X=0.03300000 Y=0.71700000 Z=0.05100000 -8: X=0.96700000 Y=0.28300000 Z=0.94900000 -8: X=0.31600000 Y=0.03300000 Z=0.55100000 -8: X=0.68400000 Y=0.96700000 Z=0.44900000 S NPT= 781 R0=.000100000 RMT= 2.08 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=0.38200000 Y=0.01500000 Z=0.14000000 MULT=12 ISPLIT= 8 -9: X=0.61800000 Y=0.98500000 Z=0.86000000 -9: X=0.36700000 Y=0.38200000 Z=0.64000000 -9: X=0.63300000 Y=0.61800000 Z=0.36000000 -9: X=0.98500000 Y=0.36700000 Z=0.14000000 -9: X=0.01500000 Y=0.63300000 Z=0.86000000 -9: X=0.61800000 Y=0.98500000 Z=0.64000000 -9: X=0.38200000 Y=0.01500000 Z=0.36000000 -9: X=0.63300000 Y=0.61800000 Z=0.14000000 -9: X=0.36700000 Y=0.38200000 Z=0.86000000 -9: X=0.01500000 Y=0.63300000 Z=0.64000000 -9: X=0.98500000 Y=0.36700000 Z=0.36000000 S NPT= 781 R0=.000100000 RMT= 2.08 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000