CXZ LATTICE,NONEQUIV.ATOMS 2 12 B2/m MODE OF CALC=RELA unit=bohr 11.650918 21.711064 11.086834 90.000000 90.000000 84.998000 ATOM -1: X=0.80180000 Y=0.35180000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.19820000 Y=0.64820000 Z=0.00000000 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=0.73110000 Y=0.59710000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.26890000 Y=0.40290000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.50000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000