CXY LATTICE,NONEQUIV.ATOMS 3 20 C2221 MODE OF CALC=RELA unit=bohr 15.665830 19.728741 11.867480 90.000000 90.000000 90.000000 ATOM -1: X=0.14610000 Y=0.32830000 Z=0.01000000 MULT= 4 ISPLIT= 8 -1: X=0.85390000 Y=0.67170000 Z=0.51000000 -1: X=0.14610000 Y=0.67170000 Z=0.99000000 -1: X=0.85390000 Y=0.32830000 Z=0.49000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 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=0.00230000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.99770000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.26300000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.73700000 Y=0.00000000 Z=0.50000000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000