H LATTICE,NONEQUIV.ATOMS 12 194 P63/mmc MODE OF CALC=RELA unit=bohr 19.842124 19.842124 53.386653 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.15750000 MULT= 4 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.84250000 -1: X=0.00000000 Y=0.00000000 Z=0.65750000 -1: X=0.00000000 Y=0.00000000 Z=0.34250000 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=0.33333333 Y=0.66666667 Z=0.53780000 MULT= 4 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.46220000 -2: X=0.66666666 Y=0.33333333 Z=0.03780000 -2: X=0.33333334 Y=0.66666667 Z=0.96220000 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=0.33333333 Y=0.66666667 Z=0.64260000 MULT= 4 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.35740000 -3: X=0.66666666 Y=0.33333333 Z=0.14260000 -3: X=0.33333334 Y=0.66666667 Z=0.85740000 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=0.33333333 Y=0.66666667 Z=0.14250000 MULT= 4 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.85750000 -4: X=0.66666666 Y=0.33333333 Z=0.64250000 -4: X=0.33333334 Y=0.66666667 Z=0.35750000 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 -5: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -5: X=0.50000000 Y=0.50000000 Z=0.50000000 -5: X=0.00000000 Y=0.50000000 Z=0.50000000 -5: X=0.00000000 Y=0.50000000 Z=0.00000000 -5: X=0.50000000 Y=0.00000000 Z=0.50000000 -5: X=0.50000000 Y=0.50000000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 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 -6: X=0.09890000 Y=0.19780000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.90110000 Y=0.80220000 Z=0.75000000 -6: X=0.90110000 Y=0.09890000 Z=0.75000000 -6: X=0.09890000 Y=0.90110000 Z=0.25000000 -6: X=0.19780000 Y=0.09890000 Z=0.75000000 -6: X=0.80220000 Y=0.90110000 Z=0.25000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.23370000 Y=0.46740000 Z=0.05470000 MULT=12 ISPLIT= 8 -7: X=0.76630000 Y=0.53260000 Z=0.94530000 -7: X=0.76630000 Y=0.23370000 Z=0.55470000 -7: X=0.23370000 Y=0.76630000 Z=0.44530000 -7: X=0.46740000 Y=0.23370000 Z=0.55470000 -7: X=0.53260000 Y=0.76630000 Z=0.44530000 -7: X=0.53260000 Y=0.76630000 Z=0.05470000 -7: X=0.46740000 Y=0.23370000 Z=0.94530000 -7: X=0.76630000 Y=0.53260000 Z=0.55470000 -7: X=0.23370000 Y=0.46740000 Z=0.44530000 -7: X=0.23370000 Y=0.76630000 Z=0.05470000 -7: X=0.76630000 Y=0.23370000 Z=0.94530000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 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 -8: X=0.50370000 Y=0.00740000 Z=0.11700000 MULT=12 ISPLIT= 8 -8: X=0.49630000 Y=0.99260000 Z=0.88300000 -8: X=0.49630000 Y=0.50370000 Z=0.61700000 -8: X=0.50370000 Y=0.49630000 Z=0.38300000 -8: X=0.00740000 Y=0.50370000 Z=0.61700000 -8: X=0.99260000 Y=0.49630000 Z=0.38300000 -8: X=0.99260000 Y=0.49630000 Z=0.11700000 -8: X=0.00740000 Y=0.50370000 Z=0.88300000 -8: X=0.49630000 Y=0.99260000 Z=0.61700000 -8: X=0.50370000 Y=0.00740000 Z=0.38300000 -8: X=0.50370000 Y=0.49630000 Z=0.11700000 -8: X=0.49630000 Y=0.50370000 Z=0.88300000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 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 -9: X=0.16740000 Y=0.33480000 Z=0.15330000 MULT=12 ISPLIT= 8 -9: X=0.83260000 Y=0.66520000 Z=0.84670000 -9: X=0.83260000 Y=0.16740000 Z=0.65330000 -9: X=0.16740000 Y=0.83260000 Z=0.34670000 -9: X=0.33480000 Y=0.16740000 Z=0.65330000 -9: X=0.66520000 Y=0.83260000 Z=0.34670000 -9: X=0.66520000 Y=0.83260000 Z=0.15330000 -9: X=0.33480000 Y=0.16740000 Z=0.84670000 -9: X=0.83260000 Y=0.66520000 Z=0.65330000 -9: X=0.16740000 Y=0.33480000 Z=0.34670000 -9: X=0.16740000 Y=0.83260000 Z=0.15330000 -9: X=0.83260000 Y=0.16740000 Z=0.84670000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 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 -10: X=0.17430000 Y=0.34860000 Z=0.68980000 MULT=12 ISPLIT= 8 -10: X=0.82570000 Y=0.65140000 Z=0.31020000 -10: X=0.82570000 Y=0.17430000 Z=0.18980000 -10: X=0.17430000 Y=0.82570000 Z=0.81020000 -10: X=0.34860000 Y=0.17430000 Z=0.18980000 -10: X=0.65140000 Y=0.82570000 Z=0.81020000 -10: X=0.65140000 Y=0.82570000 Z=0.68980000 -10: X=0.34860000 Y=0.17430000 Z=0.31020000 -10: X=0.82570000 Y=0.65140000 Z=0.18980000 -10: X=0.17430000 Y=0.34860000 Z=0.81020000 -10: X=0.17430000 Y=0.82570000 Z=0.68980000 -10: X=0.82570000 Y=0.17430000 Z=0.31020000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 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 -11: X=0.46880000 Y=0.93760000 Z=0.25000000 MULT= 6 ISPLIT= 8 -11: X=0.53120000 Y=0.06240000 Z=0.75000000 -11: X=0.53120000 Y=0.46880000 Z=0.75000000 -11: X=0.46880000 Y=0.53120000 Z=0.25000000 -11: X=0.93760000 Y=0.46880000 Z=0.75000000 -11: X=0.06240000 Y=0.53120000 Z=0.25000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -12: X=0.13620000 Y=0.27240000 Z=0.56210000 MULT=12 ISPLIT= 8 -12: X=0.86380000 Y=0.72760000 Z=0.43790000 -12: X=0.86380000 Y=0.13620000 Z=0.06210000 -12: X=0.13620000 Y=0.86380000 Z=0.93790000 -12: X=0.27240000 Y=0.13620000 Z=0.06210000 -12: X=0.72760000 Y=0.86380000 Z=0.93790000 -12: X=0.72760000 Y=0.86380000 Z=0.56210000 -12: X=0.27240000 Y=0.13620000 Z=0.43790000 -12: X=0.86380000 Y=0.72760000 Z=0.06210000 -12: X=0.13620000 Y=0.27240000 Z=0.93790000 -12: X=0.13620000 Y=0.86380000 Z=0.56210000 -12: X=0.86380000 Y=0.13620000 Z=0.43790000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000