H LATTICE,NONEQUIV.ATOMS 6 194 P63/mmc MODE OF CALC=RELA unit=bohr 11.068126 11.068126 26.947495 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Mg NPT= 781 R0=.000100000 RMT= 1.82 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=0.65246000 MULT= 4 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.34754000 -2: X=0.66666666 Y=0.33333333 Z=0.15246000 -2: X=0.33333334 Y=0.66666667 Z=0.84754000 Mg NPT= 781 R0=.000100000 RMT= 1.82 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=0.52100000 Y=0.04200000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.47900000 Y=0.95800000 Z=0.75000000 -3: X=0.47900000 Y=0.52100000 Z=0.75000000 -3: X=0.52100000 Y=0.47900000 Z=0.25000000 -3: X=0.04200000 Y=0.52100000 Z=0.75000000 -3: X=0.95800000 Y=0.47900000 Z=0.25000000 F NPT= 781 R0=.000100000 RMT= 1.91 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.16610000 Y=0.33220000 Z=0.57970000 MULT=12 ISPLIT= 8 -4: X=0.83390000 Y=0.66780000 Z=0.42030000 -4: X=0.83390000 Y=0.16610000 Z=0.07970000 -4: X=0.16610000 Y=0.83390000 Z=0.92030000 -4: X=0.33220000 Y=0.16610000 Z=0.07970000 -4: X=0.66780000 Y=0.83390000 Z=0.92030000 -4: X=0.66780000 Y=0.83390000 Z=0.57970000 -4: X=0.33220000 Y=0.16610000 Z=0.42030000 -4: X=0.83390000 Y=0.66780000 Z=0.07970000 -4: X=0.16610000 Y=0.33220000 Z=0.92030000 -4: X=0.16610000 Y=0.83390000 Z=0.57970000 -4: X=0.83390000 Y=0.16610000 Z=0.42030000 F NPT= 781 R0=.000100000 RMT= 1.91 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -5: X=0.00000000 Y=0.00000000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.33333333 Y=0.66666667 Z=0.09837000 MULT= 4 ISPLIT= 4 -6: X=0.66666667 Y=0.33333333 Z=0.90163000 -6: X=0.66666666 Y=0.33333333 Z=0.59837000 -6: X=0.33333334 Y=0.66666667 Z=0.40163000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000