R LATTICE,NONEQUIV.ATOMS 3 161 R3c MODE OF CALC=RELA unit=bohr 10.158223 10.158223 25.309669 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 Bi NPT= 781 R0=.000005000 RMT= 2.33 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.22220000 Y=0.22220000 Z=0.22220000 MULT= 2 ISPLIT= 4 -2: X=0.72220000 Y=0.72220000 Z=0.72220000 Al NPT= 781 R0=.000100000 RMT= 1.74 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.44820000 Y=0.93541000 Z=0.99070000 MULT= 6 ISPLIT= 8 -3: X=0.93541000 Y=0.99070000 Z=0.44820000 -3: X=0.94820000 Y=0.49070000 Z=0.43541000 -3: X=0.99070000 Y=0.44820000 Z=0.93541000 -3: X=0.49070000 Y=0.43541000 Z=0.94820000 -3: X=0.43541000 Y=0.94820000 Z=0.49070000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000