R LATTICE,NONEQUIV.ATOMS 4 166 R-3m MODE OF CALC=RELA unit=bohr 12.472193 12.472193 53.976246 90.000000 90.000000120.000000 ATOM -1: X=0.30530000 Y=0.30530000 Z=0.30530000 MULT= 2 ISPLIT= 4 -1: X=0.69470000 Y=0.69470000 Z=0.69470000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.04410000 Y=0.04410000 Z=0.04410000 MULT= 2 ISPLIT= 4 -2: X=0.95590000 Y=0.95590000 Z=0.95590000 Ga NPT= 781 R0=.000050000 RMT= 2.37 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=0.68240000 Y=0.07911000 Z=0.68240000 MULT= 6 ISPLIT= 8 -3: X=0.31760000 Y=0.92089000 Z=0.31760000 -3: X=0.07911000 Y=0.68240000 Z=0.68240000 -3: X=0.92089000 Y=0.31760000 Z=0.31760000 -3: X=0.68240000 Y=0.68240000 Z=0.07911000 -3: X=0.31760000 Y=0.31760000 Z=0.92089000 Ga NPT= 781 R0=.000050000 RMT= 2.37 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.71680000 Y=0.29801000 Z=0.71680000 MULT= 6 ISPLIT= 8 -4: X=0.28320000 Y=0.70199000 Z=0.28320000 -4: X=0.29801000 Y=0.71680000 Z=0.71680000 -4: X=0.70199000 Y=0.28320000 Z=0.28320000 -4: X=0.71680000 Y=0.71680000 Z=0.29801000 -4: X=0.28320000 Y=0.28320000 Z=0.70199000 Ga NPT= 781 R0=.000050000 RMT= 2.37 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000