R LATTICE,NONEQUIV.ATOMS 4 166 R-3m MODE OF CALC=RELA unit=bohr 10.559790 10.559790 47.492595 90.000000 90.000000120.000000 ATOM -1: X=0.20862000 Y=0.20862000 Z=0.20862000 MULT= 2 ISPLIT= 4 -1: X=0.79138000 Y=0.79138000 Z=0.79138000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.37662000 Y=0.37662000 Z=0.37662000 MULT= 2 ISPLIT= 4 -2: X=0.62338000 Y=0.62338000 Z=0.62338000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.07885000 Y=0.07885000 Z=0.07885000 MULT= 2 ISPLIT= 4 -3: X=0.92115000 Y=0.92115000 Z=0.92115000 P NPT= 781 R0=.000100000 RMT= 1.91 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Be NPT= 781 R0=.000100000 RMT= 1.81 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000