H LATTICE,NONEQUIV.ATOMS 3 194 P63/mmc MODE OF CALC=RELA unit=bohr 5.697524 5.697524 27.958498 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.19770000 MULT= 4 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.80230000 -1: X=0.66666666 Y=0.33333333 Z=0.69770000 -1: X=0.33333334 Y=0.66666667 Z=0.30230000 B NPT= 781 R0=.000100000 RMT= 1.42 Z: 5.00000 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 B NPT= 781 R0=.000100000 RMT= 1.42 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.10190000 MULT= 4 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.89810000 -3: X=0.00000000 Y=0.00000000 Z=0.60190000 -3: X=0.00000000 Y=0.00000000 Z=0.39810000 Mo NPT= 781 R0=.000010000 RMT= 2.25 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000