R LATTICE,NONEQUIV.ATOMS 2 167 R-3c MODE OF CALC=RELA unit=bohr 10.638213 10.638213 29.465552 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 O NPT= 781 R0=.000100000 RMT= 2.02 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 -2: X=0.59000000 Y=0.91000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.41000000 Y=0.09000000 Z=0.75000000 -2: X=0.91000000 Y=0.25000000 Z=0.59000000 -2: X=0.09000000 Y=0.75000000 Z=0.41000000 -2: X=0.25000000 Y=0.59000000 Z=0.91000000 -2: X=0.75000000 Y=0.41000000 Z=0.09000000 Zr NPT= 781 R0=.000010000 RMT= 2.24 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000