R LATTICE,NONEQUIV.ATOMS 2 166 R-3m MODE OF CALC=RELA unit=bohr 6.812463 6.812463 44.276286 90.000000 90.000000120.000000 ATOM -1: X=0.05270000 Y=0.05270000 Z=0.05270000 MULT= 2 ISPLIT= 4 -1: X=0.94730000 Y=0.94730000 Z=0.94730000 Ga NPT= 781 R0=.000050000 RMT= 2.32 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=0.23440000 Y=0.23440000 Z=0.23440000 MULT= 2 ISPLIT= 4 -2: X=0.76560000 Y=0.76560000 Z=0.76560000 S NPT= 781 R0=.000100000 RMT= 2.04 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000