R LATTICE,NONEQUIV.ATOMS 3 167 R-3c MODE OF CALC=RELA unit=bohr 8.637939 8.637939 26.818994 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Ga NPT= 781 R0=.000050000 RMT= 1.96 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 -2: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -2: X=0.75000000 Y=0.75000000 Z=0.75000000 B NPT= 781 R0=.000100000 RMT= 1.20 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.55180000 Y=0.94820000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.44820000 Y=0.05180000 Z=0.75000000 -3: X=0.94820000 Y=0.25000000 Z=0.55180000 -3: X=0.05180000 Y=0.75000000 Z=0.44820000 -3: X=0.25000000 Y=0.55180000 Z=0.94820000 -3: X=0.75000000 Y=0.44820000 Z=0.05180000 O NPT= 781 R0=.000100000 RMT= 1.39 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000