B LATTICE,NONEQUIV.ATOMS 2 74 Imma MODE OF CALC=RELA unit=bohr 5.869489 9.314460 10.115704 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.04100000 Z=0.16200000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.95900000 Z=0.83800000 -1: X=0.00000000 Y=0.54100000 Z=0.83800000 -1: X=0.00000000 Y=0.45900000 Z=0.16200000 Na NPT= 781 R0=.000100000 RMT= 1.67 Z: 11.00000 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=0.54800000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.45200000 Cl NPT= 781 R0=.000100000 RMT= 1.99 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000