P LATTICE,NONEQUIV.ATOMS 3 11 P21/m MODE OF CALC=RELA unit=bohr 16.478412 11.772994 8.069131 90.000000 90.000000 91.330000 ATOM -1: X=0.20200000 Y=0.04900000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.79800000 Y=0.95100000 Z=0.75000000 Hg NPT= 781 R0=.000005000 RMT= 2.41 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=0.02700000 Y=0.73700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.97300000 Y=0.26300000 Z=0.75000000 Br NPT= 781 R0=.000050000 RMT= 2.18 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.36400000 Y=0.35100000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.63600000 Y=0.64900000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 1.91 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000