R LATTICE,NONEQUIV.ATOMS 1 166 R-3m MODE OF CALC=RELA unit=bohr 5.347925 5.347925 19.294102 90.000000 90.000000120.000000 ATOM -1: X=0.05795000 Y=0.05795000 Z=0.05795000 MULT= 2 ISPLIT= 4 -1: X=0.94205000 Y=0.94205000 Z=0.94205000 O NPT= 781 R0=.000100000 RMT= 1.11 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000