H LATTICE,NONEQUIV.ATOMS 8 176 P63/m MODE OF CALC=RELA unit=bohr 17.419496 17.419496 36.050305 90.000000 90.000000120.000000 ATOM -1: X=0.17000000 Y=0.51100000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.83000000 Y=0.48900000 Z=0.75000000 -1: X=0.65900000 Y=0.17000000 Z=0.75000000 -1: X=0.34100000 Y=0.83000000 Z=0.25000000 -1: X=0.48900000 Y=0.65900000 Z=0.25000000 -1: X=0.51100000 Y=0.34100000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.39 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=0.02000000 Y=0.17300000 Z=0.06100000 MULT=12 ISPLIT= 8 -2: X=0.98000000 Y=0.82700000 Z=0.93900000 -2: X=0.84700000 Y=0.02000000 Z=0.56100000 -2: X=0.15300000 Y=0.98000000 Z=0.43900000 -2: X=0.82700000 Y=0.84700000 Z=0.06100000 -2: X=0.17300000 Y=0.15300000 Z=0.93900000 -2: X=0.98000000 Y=0.82700000 Z=0.56100000 -2: X=0.02000000 Y=0.17300000 Z=0.43900000 -2: X=0.15300000 Y=0.98000000 Z=0.06100000 -2: X=0.84700000 Y=0.02000000 Z=0.93900000 -2: X=0.17300000 Y=0.15300000 Z=0.56100000 -2: X=0.82700000 Y=0.84700000 Z=0.43900000 Mo NPT= 781 R0=.000010000 RMT= 2.39 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=0.31200000 Y=0.49300000 Z=0.13300000 MULT=12 ISPLIT= 8 -3: X=0.68800000 Y=0.50700000 Z=0.86700000 -3: X=0.81900000 Y=0.31200000 Z=0.63300000 -3: X=0.18100000 Y=0.68800000 Z=0.36700000 -3: X=0.50700000 Y=0.81900000 Z=0.13300000 -3: X=0.49300000 Y=0.18100000 Z=0.86700000 -3: X=0.68800000 Y=0.50700000 Z=0.63300000 -3: X=0.31200000 Y=0.49300000 Z=0.36700000 -3: X=0.18100000 Y=0.68800000 Z=0.13300000 -3: X=0.81900000 Y=0.31200000 Z=0.86700000 -3: X=0.49300000 Y=0.18100000 Z=0.63300000 -3: X=0.50700000 Y=0.81900000 Z=0.36700000 Mo NPT= 781 R0=.000010000 RMT= 2.39 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=0.00000000 Y=0.00000000 Z=0.16200000 MULT= 4 ISPLIT= 4 -4: X=0.00000000 Y=0.00000000 Z=0.83800000 -4: X=0.00000000 Y=0.00000000 Z=0.66200000 -4: X=0.00000000 Y=0.00000000 Z=0.33800000 S NPT= 781 R0=.000100000 RMT= 2.12 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 -5: X=0.33333333 Y=0.66666667 Z=0.03100000 MULT= 4 ISPLIT= 4 -5: X=0.66666667 Y=0.33333333 Z=0.96900000 -5: X=0.66666666 Y=0.33333333 Z=0.53100000 -5: X=0.33333334 Y=0.66666667 Z=0.46900000 S NPT= 781 R0=.000100000 RMT= 2.12 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=0.30200000 Y=0.33800000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.69800000 Y=0.66200000 Z=0.75000000 -6: X=0.96400000 Y=0.30200000 Z=0.75000000 -6: X=0.03600000 Y=0.69800000 Z=0.25000000 -6: X=0.66200000 Y=0.96400000 Z=0.25000000 -6: X=0.33800000 Y=0.03600000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.12 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=0.33000000 Y=0.29200000 Z=0.04700000 MULT=12 ISPLIT= 8 -7: X=0.67000000 Y=0.70800000 Z=0.95300000 -7: X=0.03800000 Y=0.33000000 Z=0.54700000 -7: X=0.96200000 Y=0.67000000 Z=0.45300000 -7: X=0.70800000 Y=0.03800000 Z=0.04700000 -7: X=0.29200000 Y=0.96200000 Z=0.95300000 -7: X=0.67000000 Y=0.70800000 Z=0.54700000 -7: X=0.33000000 Y=0.29200000 Z=0.45300000 -7: X=0.96200000 Y=0.67000000 Z=0.04700000 -7: X=0.03800000 Y=0.33000000 Z=0.95300000 -7: X=0.29200000 Y=0.96200000 Z=0.54700000 -7: X=0.70800000 Y=0.03800000 Z=0.45300000 S NPT= 781 R0=.000100000 RMT= 2.12 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=0.37500000 Y=0.00100000 Z=0.14400000 MULT=12 ISPLIT= 8 -8: X=0.62500000 Y=0.99900000 Z=0.85600000 -8: X=0.37400000 Y=0.37500000 Z=0.64400000 -8: X=0.62600000 Y=0.62500000 Z=0.35600000 -8: X=0.99900000 Y=0.37400000 Z=0.14400000 -8: X=0.00100000 Y=0.62600000 Z=0.85600000 -8: X=0.62500000 Y=0.99900000 Z=0.64400000 -8: X=0.37500000 Y=0.00100000 Z=0.35600000 -8: X=0.62600000 Y=0.62500000 Z=0.14400000 -8: X=0.37400000 Y=0.37500000 Z=0.85600000 -8: X=0.00100000 Y=0.62600000 Z=0.64400000 -8: X=0.99900000 Y=0.37400000 Z=0.35600000 S NPT= 781 R0=.000100000 RMT= 2.12 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000