B LATTICE,NONEQUIV.ATOMS 2 74 Imma MODE OF CALC=RELA unit=bohr 9.641383 15.236862 16.440617 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.55000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.45000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 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=0.06000000 Z=0.16000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.94000000 Z=0.84000000 -2: X=0.00000000 Y=0.56000000 Z=0.84000000 -2: X=0.00000000 Y=0.44000000 Z=0.16000000 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