R LATTICE,NONEQUIV.ATOMS 3 166 R-3m MODE OF CALC=RELA unit=bohr 6.889941 6.889941 28.767299 90.000000 90.000000120.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Na NPT= 781 R0=.000100000 RMT= 2.42 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 N NPT= 781 R0=.000100000 RMT= 1.09 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.07598000 Y=0.07598000 Z=0.07598000 MULT= 2 ISPLIT= 4 -3: X=0.92402000 Y=0.92402000 Z=0.92402000 N NPT= 781 R0=.000100000 RMT= 1.09 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000