H LATTICE,NONEQUIV.ATOMS 2 152 P3121 MODE OF CALC=RELA unit=bohr 9.441639 9.441639 10.684890 90.000000 90.000000120.000000 ATOM -1: X=0.54900000 Y=0.00000000 Z=0.33333333 MULT= 3 ISPLIT= 8 -1: X=0.00000000 Y=0.54900000 Z=0.66666666 -1: X=0.45100000 Y=0.45100000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 1.73 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 -2: X=0.38500000 Y=0.08900000 Z=0.09400000 MULT= 6 ISPLIT= 8 -2: X=0.91100000 Y=0.29600000 Z=0.42733333 -2: X=0.08900000 Y=0.38500000 Z=0.90600000 -2: X=0.70400000 Y=0.61500000 Z=0.76066667 -2: X=0.61500000 Y=0.70400000 Z=0.23933333 -2: X=0.29600000 Y=0.91100000 Z=0.57266667 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000