B LATTICE,NONEQUIV.ATOMS 2 139 I4/mmm MODE OF CALC=RELA unit=bohr 9.254745 9.254745 22.013420 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.11118000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.88882000 Hg NPT= 781 R0=.000005000 RMT= 2.43 Z: 80.00000 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=0.34524000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.00000000 Z=0.65476000 I NPT= 781 R0=.000010000 RMT= 2.50 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000