H LATTICE,NONEQUIV.ATOMS 6 187 P-6m2 MODE OF CALC=RELA unit=bohr 8.083304 8.083304 17.697852 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.36328000 MULT= 2 ISPLIT= 4 -1: X=0.33333334 Y=0.66666667 Z=0.63672000 Ge NPT= 781 R0=.000050000 RMT= 2.26 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.29483000 MULT= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.70517000 Zn NPT= 781 R0=.000050000 RMT= 2.38 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ge NPT= 781 R0=.000050000 RMT= 2.26 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 1 ISPLIT= 4 Zn NPT= 781 R0=.000050000 RMT= 2.38 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.66666667 Y=0.33333333 Z=0.50000000 MULT= 1 ISPLIT= 4 Li NPT= 781 R0=.000100000 RMT= 2.15 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 -6: X=0.66666667 Y=0.33333333 Z=0.16000000 MULT= 2 ISPLIT= 4 -6: X=0.66666666 Y=0.33333333 Z=0.84000000 Li NPT= 781 R0=.000100000 RMT= 2.15 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000