CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 13.575793 20.378807 9.822796 90.000000 90.000000 90.000000 ATOM -1: X=0.21200000 Y=0.41200000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.78800000 Y=0.58800000 Z=0.75000000 -1: X=0.78800000 Y=0.41200000 Z=0.25000000 -1: X=0.21200000 Y=0.58800000 Z=0.75000000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 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=0.00000000 Y=0.13200000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.86800000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.68600000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.31400000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000