H LATTICE,NONEQUIV.ATOMS 4 193 P63/mcm MODE OF CALC=RELA unit=bohr 14.418610 14.418610 10.004210 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 4 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.00000000 -1: X=0.66666666 Y=0.33333333 Z=0.50000000 -1: X=0.33333334 Y=0.66666667 Z=0.50000000 Ta NPT= 781 R0=.000005000 RMT= 2.49 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.27000000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.73000000 Y=0.00000000 Z=0.75000000 -2: X=0.27000000 Y=0.27000000 Z=0.75000000 -2: X=0.73000000 Y=0.73000000 Z=0.25000000 -2: X=0.00000000 Y=0.27000000 Z=0.25000000 -2: X=0.00000000 Y=0.73000000 Z=0.75000000 Ta NPT= 781 R0=.000005000 RMT= 2.49 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.62000000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.38000000 Y=0.00000000 Z=0.75000000 -3: X=0.62000000 Y=0.62000000 Z=0.75000000 -3: X=0.38000000 Y=0.38000000 Z=0.25000000 -3: X=0.00000000 Y=0.62000000 Z=0.25000000 -3: X=0.00000000 Y=0.38000000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.37 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -4: X=0.00000000 Y=0.00000000 Z=0.50000000 B NPT= 781 R0=.000100000 RMT= 1.95 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000