H LATTICE,NONEQUIV.ATOMS 8 176 P63/m MODE OF CALC=RELA unit=bohr 17.857912 17.857912 37.038632 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.16180000 MULT= 4 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.83820000 -1: X=0.00000000 Y=0.00000000 Z=0.66180000 -1: X=0.00000000 Y=0.00000000 Z=0.33820000 Se NPT= 781 R0=.000050000 RMT= 2.36 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 -2: X=0.33333333 Y=0.66666667 Z=0.03140000 MULT= 4 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.96860000 -2: X=0.66666666 Y=0.33333333 Z=0.53140000 -2: X=0.33333334 Y=0.66666667 Z=0.46860000 Se NPT= 781 R0=.000050000 RMT= 2.36 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 -3: X=0.30210000 Y=0.33790000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.69790000 Y=0.66210000 Z=0.75000000 -3: X=0.96420000 Y=0.30210000 Z=0.75000000 -3: X=0.03580000 Y=0.69790000 Z=0.25000000 -3: X=0.66210000 Y=0.96420000 Z=0.25000000 -3: X=0.33790000 Y=0.03580000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.36 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 -4: X=0.33000000 Y=0.29220000 Z=0.04730000 MULT=12 ISPLIT= 8 -4: X=0.67000000 Y=0.70780000 Z=0.95270000 -4: X=0.03780000 Y=0.33000000 Z=0.54730000 -4: X=0.96220000 Y=0.67000000 Z=0.45270000 -4: X=0.70780000 Y=0.03780000 Z=0.04730000 -4: X=0.29220000 Y=0.96220000 Z=0.95270000 -4: X=0.67000000 Y=0.70780000 Z=0.54730000 -4: X=0.33000000 Y=0.29220000 Z=0.45270000 -4: X=0.96220000 Y=0.67000000 Z=0.04730000 -4: X=0.03780000 Y=0.33000000 Z=0.95270000 -4: X=0.29220000 Y=0.96220000 Z=0.54730000 -4: X=0.70780000 Y=0.03780000 Z=0.45270000 Se NPT= 781 R0=.000050000 RMT= 2.36 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=0.37570000 Y=0.00130000 Z=0.14410000 MULT=12 ISPLIT= 8 -5: X=0.62430000 Y=0.99870000 Z=0.85590000 -5: X=0.37440000 Y=0.37570000 Z=0.64410000 -5: X=0.62560000 Y=0.62430000 Z=0.35590000 -5: X=0.99870000 Y=0.37440000 Z=0.14410000 -5: X=0.00130000 Y=0.62560000 Z=0.85590000 -5: X=0.62430000 Y=0.99870000 Z=0.64410000 -5: X=0.37570000 Y=0.00130000 Z=0.35590000 -5: X=0.62560000 Y=0.62430000 Z=0.14410000 -5: X=0.37440000 Y=0.37570000 Z=0.85590000 -5: X=0.00130000 Y=0.62560000 Z=0.64410000 -5: X=0.99870000 Y=0.37440000 Z=0.35590000 Se NPT= 781 R0=.000050000 RMT= 2.36 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=0.16150000 Y=0.51110000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.83850000 Y=0.48890000 Z=0.75000000 -6: X=0.65040000 Y=0.16150000 Z=0.75000000 -6: X=0.34960000 Y=0.83850000 Z=0.25000000 -6: X=0.48890000 Y=0.65040000 Z=0.25000000 -6: X=0.51110000 Y=0.34960000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.36 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 -7: X=0.02050000 Y=0.17310000 Z=0.06070000 MULT=12 ISPLIT= 8 -7: X=0.97950000 Y=0.82690000 Z=0.93930000 -7: X=0.84740000 Y=0.02050000 Z=0.56070000 -7: X=0.15260000 Y=0.97950000 Z=0.43930000 -7: X=0.82690000 Y=0.84740000 Z=0.06070000 -7: X=0.17310000 Y=0.15260000 Z=0.93930000 -7: X=0.97950000 Y=0.82690000 Z=0.56070000 -7: X=0.02050000 Y=0.17310000 Z=0.43930000 -7: X=0.15260000 Y=0.97950000 Z=0.06070000 -7: X=0.84740000 Y=0.02050000 Z=0.93930000 -7: X=0.17310000 Y=0.15260000 Z=0.56070000 -7: X=0.82690000 Y=0.84740000 Z=0.43930000 Mo NPT= 781 R0=.000010000 RMT= 2.36 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 -8: X=0.31150000 Y=0.49280000 Z=0.13270000 MULT=12 ISPLIT= 8 -8: X=0.68850000 Y=0.50720000 Z=0.86730000 -8: X=0.81870000 Y=0.31150000 Z=0.63270000 -8: X=0.18130000 Y=0.68850000 Z=0.36730000 -8: X=0.50720000 Y=0.81870000 Z=0.13270000 -8: X=0.49280000 Y=0.18130000 Z=0.86730000 -8: X=0.68850000 Y=0.50720000 Z=0.63270000 -8: X=0.31150000 Y=0.49280000 Z=0.36730000 -8: X=0.18130000 Y=0.68850000 Z=0.13270000 -8: X=0.81870000 Y=0.31150000 Z=0.86730000 -8: X=0.49280000 Y=0.18130000 Z=0.63270000 -8: X=0.50720000 Y=0.81870000 Z=0.36730000 Mo NPT= 781 R0=.000010000 RMT= 2.36 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000