B LATTICE,NONEQUIV.ATOMS 2 74 Imma MODE OF CALC=RELA unit=bohr 10.015549 15.966296 16.971630 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.55800000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.44200000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 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=0.06570000 Z=0.16380000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.93430000 Z=0.83620000 -2: X=0.00000000 Y=0.56570000 Z=0.83620000 -2: X=0.00000000 Y=0.43430000 Z=0.16380000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000