H LATTICE,NONEQUIV.ATOMS 9 176 P63/m MODE OF CALC=RELA unit=bohr 18.186724 18.186724 39.491497 90.000000 90.000000120.000000 ATOM -1: X=0.51920000 Y=0.16414000 Z=0.03385000 MULT=12 ISPLIT= 8 -1: X=0.48080000 Y=0.83586000 Z=0.96615000 -1: X=0.35506000 Y=0.51920000 Z=0.53385000 -1: X=0.64494000 Y=0.48080000 Z=0.46615000 -1: X=0.83586000 Y=0.35506000 Z=0.03385000 -1: X=0.16414000 Y=0.64494000 Z=0.96615000 -1: X=0.48080000 Y=0.83586000 Z=0.53385000 -1: X=0.51920000 Y=0.16414000 Z=0.46615000 -1: X=0.64494000 Y=0.48080000 Z=0.03385000 -1: X=0.35506000 Y=0.51920000 Z=0.96615000 -1: X=0.16414000 Y=0.64494000 Z=0.53385000 -1: X=0.83586000 Y=0.35506000 Z=0.46615000 Mo NPT= 781 R0=.000010000 RMT= 2.37 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=0.49820000 Y=0.31517000 Z=0.14305000 MULT=12 ISPLIT= 8 -2: X=0.50180000 Y=0.68483000 Z=0.85695000 -2: X=0.18303000 Y=0.49820000 Z=0.64305000 -2: X=0.81697000 Y=0.50180000 Z=0.35695000 -2: X=0.68483000 Y=0.18303000 Z=0.14305000 -2: X=0.31517000 Y=0.81697000 Z=0.85695000 -2: X=0.50180000 Y=0.68483000 Z=0.64305000 -2: X=0.49820000 Y=0.31517000 Z=0.35695000 -2: X=0.81697000 Y=0.50180000 Z=0.14305000 -2: X=0.18303000 Y=0.49820000 Z=0.85695000 -2: X=0.31517000 Y=0.81697000 Z=0.64305000 -2: X=0.68483000 Y=0.18303000 Z=0.35695000 Mo NPT= 781 R0=.000010000 RMT= 2.37 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=0.51750000 Y=0.16430000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.48250000 Y=0.83570000 Z=0.75000000 -3: X=0.35320000 Y=0.51750000 Z=0.75000000 -3: X=0.64680000 Y=0.48250000 Z=0.25000000 -3: X=0.83570000 Y=0.35320000 Z=0.25000000 -3: X=0.16430000 Y=0.64680000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.37 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=0.33755000 Y=0.29280000 Z=0.04213000 MULT=12 ISPLIT= 8 -4: X=0.66245000 Y=0.70720000 Z=0.95787000 -4: X=0.04475000 Y=0.33755000 Z=0.54213000 -4: X=0.95525000 Y=0.66245000 Z=0.45787000 -4: X=0.70720000 Y=0.04475000 Z=0.04213000 -4: X=0.29280000 Y=0.95525000 Z=0.95787000 -4: X=0.66245000 Y=0.70720000 Z=0.54213000 -4: X=0.33755000 Y=0.29280000 Z=0.45787000 -4: X=0.95525000 Y=0.66245000 Z=0.04213000 -4: X=0.04475000 Y=0.33755000 Z=0.95787000 -4: X=0.29280000 Y=0.95525000 Z=0.54213000 -4: X=0.70720000 Y=0.04475000 Z=0.45787000 Se NPT= 781 R0=.000050000 RMT= 2.37 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.37641000 Y=0.00596000 Z=0.14170000 MULT=12 ISPLIT= 8 -5: X=0.62359000 Y=0.99404000 Z=0.85830000 -5: X=0.37045000 Y=0.37641000 Z=0.64170000 -5: X=0.62955000 Y=0.62359000 Z=0.35830000 -5: X=0.99404000 Y=0.37045000 Z=0.14170000 -5: X=0.00596000 Y=0.62955000 Z=0.85830000 -5: X=0.62359000 Y=0.99404000 Z=0.64170000 -5: X=0.37641000 Y=0.00596000 Z=0.35830000 -5: X=0.62955000 Y=0.62359000 Z=0.14170000 -5: X=0.37045000 Y=0.37641000 Z=0.85830000 -5: X=0.00596000 Y=0.62955000 Z=0.64170000 -5: X=0.99404000 Y=0.37045000 Z=0.35830000 Se NPT= 781 R0=.000050000 RMT= 2.37 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.33470000 Y=0.29240000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.66530000 Y=0.70760000 Z=0.75000000 -6: X=0.04230000 Y=0.33470000 Z=0.75000000 -6: X=0.95770000 Y=0.66530000 Z=0.25000000 -6: X=0.70760000 Y=0.04230000 Z=0.25000000 -6: X=0.29240000 Y=0.95770000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.37 Z: 34.00000 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=0.06228000 MULT= 4 ISPLIT= 4 -7: X=0.66666667 Y=0.33333333 Z=0.93772000 -7: X=0.66666666 Y=0.33333333 Z=0.56228000 -7: X=0.33333334 Y=0.66666667 Z=0.43772000 Se NPT= 781 R0=.000050000 RMT= 2.37 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.00000000 Z=0.13808000 MULT= 4 ISPLIT= 4 -8: X=0.00000000 Y=0.00000000 Z=0.86192000 -8: X=0.00000000 Y=0.00000000 Z=0.63808000 -8: X=0.00000000 Y=0.00000000 Z=0.36192000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -9: X=0.66666667 Y=0.33333333 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000