H LATTICE,NONEQUIV.ATOMS 6 194 P63/mmc MODE OF CALC=RELA unit=bohr 19.898816 19.898816 19.668270 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.61000000 MULT= 4 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.39000000 -1: X=0.66666666 Y=0.33333333 Z=0.11000000 -1: X=0.33333334 Y=0.66666667 Z=0.89000000 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=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: 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 -3: X=0.36300000 Y=0.03000000 Z=0.25000000 MULT=12 ISPLIT= 8 -3: X=0.63700000 Y=0.97000000 Z=0.75000000 -3: X=0.33300000 Y=0.36300000 Z=0.75000000 -3: X=0.66700000 Y=0.63700000 Z=0.25000000 -3: X=0.03000000 Y=0.36300000 Z=0.75000000 -3: X=0.97000000 Y=0.63700000 Z=0.25000000 -3: X=0.97000000 Y=0.33300000 Z=0.25000000 -3: X=0.03000000 Y=0.66700000 Z=0.75000000 -3: X=0.66700000 Y=0.03000000 Z=0.25000000 -3: X=0.33300000 Y=0.97000000 Z=0.75000000 -3: X=0.63700000 Y=0.66700000 Z=0.75000000 -3: X=0.36300000 Y=0.33300000 Z=0.25000000 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=0.16700000 Y=0.33400000 Z=0.00000000 MULT=12 ISPLIT= 8 -4: X=0.83300000 Y=0.66600000 Z=0.00000000 -4: X=0.83300000 Y=0.16700000 Z=0.50000000 -4: X=0.16700000 Y=0.83300000 Z=0.50000000 -4: X=0.33400000 Y=0.16700000 Z=0.50000000 -4: X=0.66600000 Y=0.83300000 Z=0.50000000 -4: X=0.66600000 Y=0.83300000 Z=0.00000000 -4: X=0.33400000 Y=0.16700000 Z=0.00000000 -4: X=0.83300000 Y=0.66600000 Z=0.50000000 -4: X=0.16700000 Y=0.33400000 Z=0.50000000 -4: X=0.16700000 Y=0.83300000 Z=0.00000000 -4: X=0.83300000 Y=0.16700000 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 -5: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -5: X=0.00000000 Y=0.00000000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 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=0.25000000 MULT= 2 ISPLIT= 4 -6: X=0.66666667 Y=0.33333333 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000