B LATTICE,NONEQUIV.ATOMS 2 139 I4/mmm MODE OF CALC=RELA unit=bohr 6.935295 6.935295 20.599905 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.11510000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.88490000 Hg NPT= 781 R0=.000005000 RMT= 2.15 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=0.31080000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.00000000 Z=0.68920000 F NPT= 781 R0=.000100000 RMT= 1.85 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000