B LATTICE,NONEQUIV.ATOMS 2 139 I4/mmm MODE OF CALC=RELA unit=bohr 5.952637 5.952637 14.947734 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.34000000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.00000000 Z=0.66000000 S NPT= 781 R0=.000100000 RMT= 2.23 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000