CXY LATTICE,NONEQUIV.ATOMS 3 20 C2221 MODE OF CALC=RELA unit=bohr 14.966631 18.935056 11.376151 90.000000 90.000000 90.000000 ATOM -1: X=0.35870000 Y=0.17140000 Z=0.49700000 MULT= 4 ISPLIT= 8 -1: X=0.64130000 Y=0.82860000 Z=0.99700000 -1: X=0.35870000 Y=0.82860000 Z=0.50300000 -1: X=0.64130000 Y=0.17140000 Z=0.00300000 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=0.00180000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.99820000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.44 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=0.25810000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.74190000 Y=0.00000000 Z=0.50000000 As NPT= 781 R0=.000050000 RMT= 2.32 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000