R LATTICE,NONEQUIV.ATOMS 1 166 R-3m MODE OF CALC=RELA unit=bohr 6.406171 6.406171 16.327231 90.000000 90.000000120.000000 ATOM -1: X=0.21500000 Y=0.21500000 Z=0.21500000 MULT= 2 ISPLIT= 4 -1: X=0.78500000 Y=0.78500000 Z=0.78500000 P NPT= 781 R0=.000100000 RMT= 2.00 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000