CXY LATTICE,NONEQUIV.ATOMS 3 20 C2221 MODE OF CALC=RELA unit=bohr 13.908384 16.610693 10.563569 90.000000 90.000000 90.000000 ATOM -1: X=0.36000000 Y=0.17700000 Z=0.47200000 MULT= 4 ISPLIT= 8 -1: X=0.64000000 Y=0.82300000 Z=0.97200000 -1: X=0.36000000 Y=0.82300000 Z=0.52800000 -1: X=0.64000000 Y=0.17700000 Z=0.02800000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 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=0.00520000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.99480000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.42 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=0.28420000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.71580000 Y=0.00000000 Z=0.50000000 As NPT= 781 R0=.000050000 RMT= 2.30 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000