B LATTICE,NONEQUIV.ATOMS 1 140 I4/mcm MODE OF CALC=RELA unit=bohr 16.097065 16.097065 7.869198 90.000000 90.000000 90.000000 ATOM -1: X=0.15360000 Y=0.65360000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.84640000 Y=0.34640000 Z=0.00000000 -1: X=0.34640000 Y=0.15360000 Z=0.00000000 -1: X=0.65360000 Y=0.84640000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000