H LATTICE,NONEQUIV.ATOMS 3 194 P63/mmc MODE OF CALC=RELA unit=bohr 14.380816 14.380816 12.286999 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.75000000 MULT= 2 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.25000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 Mg NPT= 781 R0=.000100000 RMT= 2.38 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=0.16020000 Y=0.32040000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.83980000 Y=0.67960000 Z=0.75000000 -3: X=0.83980000 Y=0.16020000 Z=0.75000000 -3: X=0.16020000 Y=0.83980000 Z=0.25000000 -3: X=0.32040000 Y=0.16020000 Z=0.75000000 -3: X=0.67960000 Y=0.83980000 Z=0.25000000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000