CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 8.161727 19.193948 15.792441 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.43622000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.56378000 Z=0.75000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 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=0.72096000 Z=0.25000000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.27904000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.14539000 Z=0.05001000 MULT= 4 ISPLIT=15 -3: X=0.00000000 Y=0.85461000 Z=0.94999000 -3: X=0.00000000 Y=0.14539000 Z=0.44999000 -3: X=0.00000000 Y=0.85461000 Z=0.55001000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000