H LATTICE,NONEQUIV.ATOMS 11 194 P63/mmc MODE OF CALC=RELA unit=bohr 27.892358 27.892358 16.640928 90.000000 90.000000120.000000 ATOM -1: X=0.45200000 Y=0.90400000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.54800000 Y=0.09600000 Z=0.75000000 -1: X=0.54800000 Y=0.45200000 Z=0.75000000 -1: X=0.45200000 Y=0.54800000 Z=0.25000000 -1: X=0.90400000 Y=0.45200000 Z=0.75000000 -1: X=0.09600000 Y=0.54800000 Z=0.25000000 Ca NPT= 781 R0=.000050000 RMT= 2.38 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 Ca NPT= 781 R0=.000050000 RMT= 2.38 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.11800000 Y=0.23600000 Z=0.55900000 MULT=12 ISPLIT= 8 -3: X=0.88200000 Y=0.76400000 Z=0.44100000 -3: X=0.88200000 Y=0.11800000 Z=0.05900000 -3: X=0.11800000 Y=0.88200000 Z=0.94100000 -3: X=0.23600000 Y=0.11800000 Z=0.05900000 -3: X=0.76400000 Y=0.88200000 Z=0.94100000 -3: X=0.76400000 Y=0.88200000 Z=0.55900000 -3: X=0.23600000 Y=0.11800000 Z=0.44100000 -3: X=0.88200000 Y=0.76400000 Z=0.05900000 -3: X=0.11800000 Y=0.23600000 Z=0.94100000 -3: X=0.11800000 Y=0.88200000 Z=0.55900000 -3: X=0.88200000 Y=0.11800000 Z=0.44100000 Mg NPT= 781 R0=.000100000 RMT= 2.32 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.23000000 Y=0.46000000 Z=0.05600000 MULT=12 ISPLIT= 8 -4: X=0.77000000 Y=0.54000000 Z=0.94400000 -4: X=0.77000000 Y=0.23000000 Z=0.55600000 -4: X=0.23000000 Y=0.77000000 Z=0.44400000 -4: X=0.46000000 Y=0.23000000 Z=0.55600000 -4: X=0.54000000 Y=0.77000000 Z=0.44400000 -4: X=0.54000000 Y=0.77000000 Z=0.05600000 -4: X=0.46000000 Y=0.23000000 Z=0.94400000 -4: X=0.77000000 Y=0.54000000 Z=0.55600000 -4: X=0.23000000 Y=0.46000000 Z=0.44400000 -4: X=0.23000000 Y=0.77000000 Z=0.05600000 -4: X=0.77000000 Y=0.23000000 Z=0.94400000 Mg NPT= 781 R0=.000100000 RMT= 2.32 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.33333333 Y=0.66666667 Z=0.75000000 MULT= 2 ISPLIT= 4 -5: X=0.66666667 Y=0.33333333 Z=0.25000000 Mg NPT= 781 R0=.000100000 RMT= 2.32 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 -6: X=0.56400000 Y=0.12800000 Z=0.08300000 MULT=12 ISPLIT= 8 -6: X=0.43600000 Y=0.87200000 Z=0.91700000 -6: X=0.43600000 Y=0.56400000 Z=0.58300000 -6: X=0.56400000 Y=0.43600000 Z=0.41700000 -6: X=0.12800000 Y=0.56400000 Z=0.58300000 -6: X=0.87200000 Y=0.43600000 Z=0.41700000 -6: X=0.87200000 Y=0.43600000 Z=0.08300000 -6: X=0.12800000 Y=0.56400000 Z=0.91700000 -6: X=0.43600000 Y=0.87200000 Z=0.58300000 -6: X=0.56400000 Y=0.12800000 Z=0.41700000 -6: X=0.56400000 Y=0.43600000 Z=0.08300000 -6: X=0.43600000 Y=0.56400000 Z=0.91700000 Zn NPT= 781 R0=.000050000 RMT= 2.34 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.06500000 Y=0.30300000 Z=0.25000000 MULT=12 ISPLIT= 8 -7: X=0.93500000 Y=0.69700000 Z=0.75000000 -7: X=0.76200000 Y=0.06500000 Z=0.75000000 -7: X=0.23800000 Y=0.93500000 Z=0.25000000 -7: X=0.30300000 Y=0.06500000 Z=0.75000000 -7: X=0.69700000 Y=0.93500000 Z=0.25000000 -7: X=0.69700000 Y=0.76200000 Z=0.25000000 -7: X=0.30300000 Y=0.23800000 Z=0.75000000 -7: X=0.23800000 Y=0.30300000 Z=0.25000000 -7: X=0.76200000 Y=0.69700000 Z=0.75000000 -7: X=0.93500000 Y=0.23800000 Z=0.75000000 -7: X=0.06500000 Y=0.76200000 Z=0.25000000 Zn NPT= 781 R0=.000050000 RMT= 2.34 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=0.40900000 Y=0.12000000 Z=0.25000000 MULT=12 ISPLIT= 8 -8: X=0.59100000 Y=0.88000000 Z=0.75000000 -8: X=0.28900000 Y=0.40900000 Z=0.75000000 -8: X=0.71100000 Y=0.59100000 Z=0.25000000 -8: X=0.12000000 Y=0.40900000 Z=0.75000000 -8: X=0.88000000 Y=0.59100000 Z=0.25000000 -8: X=0.88000000 Y=0.28900000 Z=0.25000000 -8: X=0.12000000 Y=0.71100000 Z=0.75000000 -8: X=0.71100000 Y=0.12000000 Z=0.25000000 -8: X=0.28900000 Y=0.88000000 Z=0.75000000 -8: X=0.59100000 Y=0.71100000 Z=0.75000000 -8: X=0.40900000 Y=0.28900000 Z=0.25000000 Zn NPT= 781 R0=.000050000 RMT= 2.34 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 -9: X=0.35800000 Y=0.00000000 Z=0.00000000 MULT=12 ISPLIT= 8 -9: X=0.64200000 Y=0.00000000 Z=0.00000000 -9: X=0.35800000 Y=0.35800000 Z=0.50000000 -9: X=0.64200000 Y=0.64200000 Z=0.50000000 -9: X=0.00000000 Y=0.35800000 Z=0.50000000 -9: X=0.00000000 Y=0.64200000 Z=0.50000000 -9: X=0.00000000 Y=0.35800000 Z=0.00000000 -9: X=0.00000000 Y=0.64200000 Z=0.00000000 -9: X=0.64200000 Y=0.00000000 Z=0.50000000 -9: X=0.35800000 Y=0.00000000 Z=0.50000000 -9: X=0.64200000 Y=0.64200000 Z=0.00000000 -9: X=0.35800000 Y=0.35800000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.34 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.33333333 Y=0.66666667 Z=0.10000000 MULT= 4 ISPLIT= 4 -10: X=0.66666667 Y=0.33333333 Z=0.90000000 -10: X=0.66666666 Y=0.33333333 Z=0.60000000 -10: X=0.33333334 Y=0.66666667 Z=0.40000000 Zn NPT= 781 R0=.000050000 RMT= 2.34 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 -11: X=0.06400000 Y=0.12800000 Z=0.25000000 MULT= 6 ISPLIT= 8 -11: X=0.93600000 Y=0.87200000 Z=0.75000000 -11: X=0.93600000 Y=0.06400000 Z=0.75000000 -11: X=0.06400000 Y=0.93600000 Z=0.25000000 -11: X=0.12800000 Y=0.06400000 Z=0.75000000 -11: X=0.87200000 Y=0.93600000 Z=0.25000000 Zn NPT= 781 R0=.000050000 RMT= 2.34 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000