H LATTICE,NONEQUIV.ATOMS 2 180 P6222 MODE OF CALC=RELA unit=bohr 9.405167 9.405167 12.867145 90.000000 90.000000120.000000 ATOM -1: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.33333333 -1: X=0.00000000 Y=0.50000000 Z=0.66666669 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 0.8660254 0.5000000 0.0000000 -0.5000000 0.8660254 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16300000 Y=0.32600000 Z=0.00000000 MULT= 6 ISPLIT= 8 -2: X=0.83700000 Y=0.16300000 Z=0.33333333 -2: X=0.67400000 Y=0.83700000 Z=0.66666669 -2: X=0.83700000 Y=0.67400000 Z=0.00000000 -2: X=0.16300000 Y=0.83700000 Z=0.33333333 -2: X=0.32600000 Y=0.16300000 Z=0.66666667 Ge NPT= 781 R0=.000050000 RMT= 2.50000 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000