R LATTICE,NONEQUIV.ATOMS 3 166 R-3m MODE OF CALC=RELA unit=bohr 5.501560 5.501560 27.336777 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Li NPT= 781 R0=.000100000 RMT= 1.81 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Ga NPT= 781 R0=.000050000 RMT= 1.97 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24170000 Y=0.24170000 Z=0.24170000 MULT= 2 ISPLIT= 4 -3: X=0.75830000 Y=0.75830000 Z=0.75830000 O NPT= 781 R0=.000100000 RMT= 1.79 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000