CXZ LATTICE,NONEQUIV.ATOMS 2 12 B2/m MODE OF CALC=RELA unit=bohr 9.786892 15.049779 5.285564 90.000000 90.000000 72.040000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Hg NPT= 781 R0=.000005000 RMT= 2.50000 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=0.76200000 Y=0.66670000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.23800000 Y=0.33330000 Z=0.00000000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000