B LATTICE,NONEQUIV.ATOMS 2 74 Imma MODE OF CALC=RELA unit=bohr 9.918606 15.811339 16.210071 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.06457000 Z=0.16364000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.93543000 Z=0.83636000 -1: X=0.00000000 Y=0.56457000 Z=0.83636000 -1: X=0.00000000 Y=0.43543000 Z=0.16364000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.55196000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.44804000 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