CXY LATTICE,NONEQUIV.ATOMS 3 20 C2221 MODE OF CALC=RELA unit=bohr 15.835905 19.955508 11.961966 90.000000 90.000000 90.000000 ATOM -1: X=0.14900000 Y=0.32700000 Z=0.01300000 MULT= 4 ISPLIT= 8 -1: X=0.85100000 Y=0.67300000 Z=0.51300000 -1: X=0.14900000 Y=0.67300000 Z=0.98700000 -1: X=0.85100000 Y=0.32700000 Z=0.48700000 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=0.00400000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.99600000 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=0.26980000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.73020000 Y=0.00000000 Z=0.50000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000