CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 11.992958 12.136388 14.644055 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 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=0.46920000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.53080000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 1.48 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.20050000 Y=0.32390000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.79950000 Y=0.67610000 Z=0.75000000 -3: X=0.79950000 Y=0.32390000 Z=0.25000000 -3: X=0.20050000 Y=0.67610000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.48 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000