R LATTICE,NONEQUIV.ATOMS 2 148 R-3 MODE OF CALC=RELA unit=bohr 13.067456 13.067456 36.114555 90.000000 90.000000120.000000 ATOM -1: X=0.16470000 Y=0.16470000 Z=0.16470000 MULT= 2 ISPLIT= 4 -1: X=0.83530000 Y=0.83530000 Z=0.83530000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 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=0.08600000 Y=0.40560000 Z=0.73040000 MULT= 6 ISPLIT= 8 -2: X=0.91400000 Y=0.59440000 Z=0.26960000 -2: X=0.40560000 Y=0.73040000 Z=0.08600000 -2: X=0.59440000 Y=0.26960000 Z=0.91400000 -2: X=0.73040000 Y=0.08600000 Z=0.40560000 -2: X=0.26960000 Y=0.91400000 Z=0.59440000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000