R LATTICE,NONEQUIV.ATOMS 10 167 R-3c MODE OF CALC=RELA unit=bohr 48.709204 48.709204 16.558523 90.000000 90.000000120.000000 ATOM -1: X=0.04766000 Y=0.27590000 Z=0.81534000 MULT=12 ISPLIT= 8 -1: X=0.95234000 Y=0.72410000 Z=0.18466000 -1: X=0.27590000 Y=0.81534000 Z=0.04766000 -1: X=0.72410000 Y=0.18466000 Z=0.95234000 -1: X=0.54766000 Y=0.31534000 Z=0.77590000 -1: X=0.45234000 Y=0.68466000 Z=0.22410000 -1: X=0.81534000 Y=0.04766000 Z=0.27590000 -1: X=0.18466000 Y=0.95234000 Z=0.72410000 -1: X=0.31534000 Y=0.77590000 Z=0.54766000 -1: X=0.68466000 Y=0.22410000 Z=0.45234000 -1: X=0.77590000 Y=0.54766000 Z=0.31534000 -1: X=0.22410000 Y=0.45234000 Z=0.68466000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18128000 Y=0.06497000 Z=0.94725000 MULT=12 ISPLIT= 8 -2: X=0.81872000 Y=0.93503000 Z=0.05275000 -2: X=0.06497000 Y=0.94725000 Z=0.18128000 -2: X=0.93503000 Y=0.05275000 Z=0.81872000 -2: X=0.68128000 Y=0.44725000 Z=0.56497000 -2: X=0.31872000 Y=0.55275000 Z=0.43503000 -2: X=0.94725000 Y=0.18128000 Z=0.06497000 -2: X=0.05275000 Y=0.81872000 Z=0.93503000 -2: X=0.44725000 Y=0.56497000 Z=0.68128000 -2: X=0.55275000 Y=0.43503000 Z=0.31872000 -2: X=0.56497000 Y=0.68128000 Z=0.44725000 -2: X=0.43503000 Y=0.31872000 Z=0.55275000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.35856000 Y=0.45465000 Z=0.93649000 MULT=12 ISPLIT= 8 -3: X=0.64144000 Y=0.54535000 Z=0.06351000 -3: X=0.45465000 Y=0.93649000 Z=0.35856000 -3: X=0.54535000 Y=0.06351000 Z=0.64144000 -3: X=0.85856000 Y=0.43649000 Z=0.95465000 -3: X=0.14144000 Y=0.56351000 Z=0.04535000 -3: X=0.93649000 Y=0.35856000 Z=0.45465000 -3: X=0.06351000 Y=0.64144000 Z=0.54535000 -3: X=0.43649000 Y=0.95465000 Z=0.85856000 -3: X=0.56351000 Y=0.04535000 Z=0.14144000 -3: X=0.95465000 Y=0.85856000 Z=0.43649000 -3: X=0.04535000 Y=0.14144000 Z=0.56351000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.94282000 Y=0.55718000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.05718000 Y=0.44282000 Z=0.75000000 -4: X=0.55718000 Y=0.25000000 Z=0.94282000 -4: X=0.44282000 Y=0.75000000 Z=0.05718000 -4: X=0.25000000 Y=0.94282000 Z=0.55718000 -4: X=0.75000000 Y=0.05718000 Z=0.44282000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.42887000 Y=0.12745000 Z=0.19173000 MULT=12 ISPLIT= 8 -5: X=0.57113000 Y=0.87255000 Z=0.80827000 -5: X=0.12745000 Y=0.19173000 Z=0.42887000 -5: X=0.87255000 Y=0.80827000 Z=0.57113000 -5: X=0.92887000 Y=0.69173000 Z=0.62745000 -5: X=0.07113000 Y=0.30827000 Z=0.37255000 -5: X=0.19173000 Y=0.42887000 Z=0.12745000 -5: X=0.80827000 Y=0.57113000 Z=0.87255000 -5: X=0.69173000 Y=0.62745000 Z=0.92887000 -5: X=0.30827000 Y=0.37255000 Z=0.07113000 -5: X=0.62745000 Y=0.92887000 Z=0.69173000 -5: X=0.37255000 Y=0.07113000 Z=0.30827000 Zn NPT= 781 R0=.000050000 RMT= 2.42 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.48128000 Y=0.18893000 Z=0.07235000 MULT=12 ISPLIT= 8 -6: X=0.51872000 Y=0.81107000 Z=0.92765000 -6: X=0.18893000 Y=0.07235000 Z=0.48128000 -6: X=0.81107000 Y=0.92765000 Z=0.51872000 -6: X=0.98128000 Y=0.57235000 Z=0.68893000 -6: X=0.01872000 Y=0.42765000 Z=0.31107000 -6: X=0.07235000 Y=0.48128000 Z=0.18893000 -6: X=0.92765000 Y=0.51872000 Z=0.81107000 -6: X=0.57235000 Y=0.68893000 Z=0.98128000 -6: X=0.42765000 Y=0.31107000 Z=0.01872000 -6: X=0.68893000 Y=0.98128000 Z=0.57235000 -6: X=0.31107000 Y=0.01872000 Z=0.42765000 Zn NPT= 781 R0=.000050000 RMT= 2.42 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.11924000 Y=0.11951000 Z=0.76407000 MULT=12 ISPLIT= 8 -7: X=0.88076000 Y=0.88049000 Z=0.23593000 -7: X=0.11951000 Y=0.76407000 Z=0.11924000 -7: X=0.88049000 Y=0.23593000 Z=0.88076000 -7: X=0.61924000 Y=0.26407000 Z=0.61951000 -7: X=0.38076000 Y=0.73593000 Z=0.38049000 -7: X=0.76407000 Y=0.11924000 Z=0.11951000 -7: X=0.23593000 Y=0.88076000 Z=0.88049000 -7: X=0.26407000 Y=0.61951000 Z=0.61924000 -7: X=0.73593000 Y=0.38049000 Z=0.38076000 -7: X=0.61951000 Y=0.61924000 Z=0.26407000 -7: X=0.38049000 Y=0.38076000 Z=0.73593000 Zn NPT= 781 R0=.000050000 RMT= 2.42 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.31084000 Y=0.18916000 Z=0.25000000 MULT= 6 ISPLIT= 8 -8: X=0.68916000 Y=0.81084000 Z=0.75000000 -8: X=0.18916000 Y=0.25000000 Z=0.31084000 -8: X=0.81084000 Y=0.75000000 Z=0.68916000 -8: X=0.25000000 Y=0.31084000 Z=0.18916000 -8: X=0.75000000 Y=0.68916000 Z=0.81084000 Zn NPT= 781 R0=.000050000 RMT= 2.42 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.69195000 Y=0.80805000 Z=0.25000000 MULT= 6 ISPLIT= 8 -9: X=0.30805000 Y=0.19195000 Z=0.75000000 -9: X=0.80805000 Y=0.25000000 Z=0.69195000 -9: X=0.19195000 Y=0.75000000 Z=0.30805000 -9: X=0.25000000 Y=0.69195000 Z=0.80805000 -9: X=0.75000000 Y=0.30805000 Z=0.19195000 Zn NPT= 781 R0=.000050000 RMT= 2.42 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -10: X=0.50000000 Y=0.50000000 Z=0.50000000 Zn NPT= 781 R0=.000050000 RMT= 2.42 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000