R LATTICE,NONEQUIV.ATOMS 3 161 R3c MODE OF CALC=RELA unit=bohr 9.638927 9.638927 25.182303 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Ge NPT= 781 R0=.000050000 RMT= 1.75 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=0.27850000 Y=0.27850000 Z=0.27850000 MULT= 2 ISPLIT= 4 -2: X=0.77850000 Y=0.77850000 Z=0.77850000 Zn NPT= 781 R0=.000050000 RMT= 1.89 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=0.36650000 Y=0.78671000 Z=0.06570000 MULT= 6 ISPLIT= 8 -3: X=0.78671000 Y=0.06570000 Z=0.36650000 -3: X=0.86650000 Y=0.56570000 Z=0.28671000 -3: X=0.06570000 Y=0.36650000 Z=0.78671000 -3: X=0.56570000 Y=0.28671000 Z=0.86650000 -3: X=0.28671000 Y=0.86650000 Z=0.56570000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000