R LATTICE,NONEQUIV.ATOMS 5 166 R-3m MODE OF CALC=RELA unit=bohr 9.580912 9.580912 51.948570 90.000000 90.000000120.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000 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 -2: X=0.59000000 Y=0.09000000 Z=0.59000000 MULT= 6 ISPLIT= 8 -2: X=0.41000000 Y=0.91000000 Z=0.41000000 -2: X=0.09000000 Y=0.59000000 Z=0.59000000 -2: X=0.91000000 Y=0.41000000 Z=0.41000000 -2: X=0.59000000 Y=0.59000000 Z=0.09000000 -2: X=0.41000000 Y=0.41000000 Z=0.91000000 Zn NPT= 781 R0=.000050000 RMT= 2.38 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.33300000 Y=0.33300000 Z=0.33300000 MULT= 2 ISPLIT= 4 -3: X=0.66700000 Y=0.66700000 Z=0.66700000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.15400000 Y=0.15400000 Z=0.15400000 MULT= 2 ISPLIT= 4 -4: X=0.84600000 Y=0.84600000 Z=0.84600000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.05200000 Y=0.05200000 Z=0.05200000 MULT= 2 ISPLIT= 4 -5: X=0.94800000 Y=0.94800000 Z=0.94800000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000