CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 12.853350 11.975006 12.547215 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.62140000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.37860000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.11 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 -2: X=0.00000000 Y=0.14100000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.85900000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 1.36 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=0.00000000 Y=0.27410000 Z=0.07270000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.72590000 Z=0.92730000 -3: X=0.00000000 Y=0.27410000 Z=0.42730000 -3: X=0.00000000 Y=0.72590000 Z=0.57270000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.17340000 Y=0.00860000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.82660000 Y=0.99140000 Z=0.75000000 -4: X=0.82660000 Y=0.00860000 Z=0.25000000 -4: X=0.17340000 Y=0.99140000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000