H LATTICE,NONEQUIV.ATOMS 7 185 P63cm MODE OF CALC=RELA unit=bohr 10.395194 10.395194 20.261644 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Ge NPT= 781 R0=.000050000 RMT= 1.72 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.08850000 MULT= 4 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.58850000 -2: X=0.66666667 Y=0.33333333 Z=0.08850000 -2: X=0.33333334 Y=0.66666667 Z=0.58850000 Li NPT= 781 R0=.000100000 RMT= 1.63 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.60060000 Y=0.00000000 Z=0.36980000 MULT= 6 ISPLIT= 8 -3: X=0.60060000 Y=0.60060000 Z=0.86980000 -3: X=0.00000000 Y=0.60060000 Z=0.36980000 -3: X=0.39940000 Y=0.00000000 Z=0.86980000 -3: X=0.39940000 Y=0.39940000 Z=0.36980000 -3: X=0.00000000 Y=0.39940000 Z=0.86980000 Li NPT= 781 R0=.000100000 RMT= 1.63 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.31200000 Y=0.00000000 Z=0.22950000 MULT= 6 ISPLIT= 8 -4: X=0.31200000 Y=0.31200000 Z=0.72950000 -4: X=0.00000000 Y=0.31200000 Z=0.22950000 -4: X=0.68800000 Y=0.00000000 Z=0.72950000 -4: X=0.68800000 Y=0.68800000 Z=0.22950000 -4: X=0.00000000 Y=0.68800000 Z=0.72950000 Li NPT= 781 R0=.000100000 RMT= 1.63 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.33430000 MULT= 2 ISPLIT= 4 -5: X=0.00000000 Y=0.00000000 Z=0.83430000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.33333333 Y=0.66666667 Z=0.28170000 MULT= 4 ISPLIT= 4 -6: X=0.66666666 Y=0.33333333 Z=0.78170000 -6: X=0.66666667 Y=0.33333333 Z=0.28170000 -6: X=0.33333334 Y=0.66666667 Z=0.78170000 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 ATOM -7: X=0.30320000 Y=0.00000000 Z=0.04750000 MULT= 6 ISPLIT= 8 -7: X=0.30320000 Y=0.30320000 Z=0.54750000 -7: X=0.00000000 Y=0.30320000 Z=0.04750000 -7: X=0.69680000 Y=0.00000000 Z=0.54750000 -7: X=0.69680000 Y=0.69680000 Z=0.04750000 -7: X=0.00000000 Y=0.69680000 Z=0.54750000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000