R LATTICE,NONEQUIV.ATOMS 7 161 R3c MODE OF CALC=RELA unit=bohr 14.276881 14.276881 46.201912 90.000000 90.000000120.000000 ATOM -1: X=0.66994000 Y=0.99636000 Z=0.32493000 MULT= 6 ISPLIT= 8 -1: X=0.99636000 Y=0.32493000 Z=0.66994000 -1: X=0.16994000 Y=0.82493000 Z=0.49636000 -1: X=0.32493000 Y=0.66994000 Z=0.99636000 -1: X=0.82493000 Y=0.49636000 Z=0.16994000 -1: X=0.49636000 Y=0.16994000 Z=0.82493000 Ge NPT= 781 R0=.000050000 RMT= 2.32 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=0.16617000 Y=0.16617000 Z=0.16617000 MULT= 2 ISPLIT= 4 -2: X=0.66617000 Y=0.66617000 Z=0.66617000 Zn NPT= 781 R0=.000050000 RMT= 2.44 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=0.32652000 Y=0.32652000 Z=0.32652000 MULT= 2 ISPLIT= 4 -3: X=0.82652000 Y=0.82652000 Z=0.82652000 Zn NPT= 781 R0=.000050000 RMT= 2.44 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 -4: X=0.43890000 Y=0.79081000 Z=0.09720000 MULT= 6 ISPLIT= 8 -4: X=0.79081000 Y=0.09720000 Z=0.43890000 -4: X=0.93890000 Y=0.59720000 Z=0.29081000 -4: X=0.09720000 Y=0.43890000 Z=0.79081000 -4: X=0.59720000 Y=0.29081000 Z=0.93890000 -4: X=0.29081000 Y=0.93890000 Z=0.59720000 Li NPT= 781 R0=.000100000 RMT= 2.09 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 -5: X=0.54480000 Y=0.90159000 Z=0.20800000 MULT= 6 ISPLIT= 8 -5: X=0.90159000 Y=0.20800000 Z=0.54480000 -5: X=0.04480000 Y=0.70800000 Z=0.40159000 -5: X=0.20800000 Y=0.54480000 Z=0.90159000 -5: X=0.70800000 Y=0.40159000 Z=0.04480000 -5: X=0.40159000 Y=0.04480000 Z=0.70800000 Li NPT= 781 R0=.000100000 RMT= 2.09 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=0.43680000 Y=0.43680000 Z=0.43680000 MULT= 2 ISPLIT= 4 -6: X=0.93680000 Y=0.93680000 Z=0.93680000 Li NPT= 781 R0=.000100000 RMT= 2.09 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 -7: X=0.03960000 Y=0.03960000 Z=0.03960000 MULT= 2 ISPLIT= 4 -7: X=0.53960000 Y=0.53960000 Z=0.53960000 Li NPT= 781 R0=.000100000 RMT= 2.09 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000