CXY LATTICE,NONEQUIV.ATOMS 1 64 Cmca MODE OF CALC=RELA unit=bohr 6.897500 20.786987 8.447076 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.11000000 Z=0.06000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.89000000 Z=0.94000000 -1: X=0.00000000 Y=0.61000000 Z=0.44000000 -1: X=0.00000000 Y=0.39000000 Z=0.56000000 As NPT= 781 R0=.000050000 RMT= 2.33 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000