CXY LATTICE,NONEQUIV.ATOMS 2 64 Cmca MODE OF CALC=RELA unit=bohr 7.609927 7.823466 11.018993 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.50000000 Z=0.50000000 C NPT= 781 R0=.000100000 RMT= 1.27 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.28400000 Z=0.13700000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.71600000 Z=0.86300000 -2: X=0.00000000 Y=0.78400000 Z=0.36300000 -2: X=0.00000000 Y=0.21600000 Z=0.63700000 O NPT= 781 R0=.000100000 RMT= 1.40 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000