B LATTICE,NONEQUIV.ATOMS 2 139 I4/mmm MODE OF CALC=RELA unit=bohr 8.465028 8.465028 20.608219 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.11900000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.88100000 Hg NPT= 781 R0=.000005000 RMT= 2.44 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=0.33560000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.00000000 Z=0.66440000 Cl NPT= 781 R0=.000100000 RMT= 2.00 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000