CXY LATTICE,NONEQUIV.ATOMS 1 64 Cmca MODE OF CALC=RELA unit=bohr 6.244978 21.385842 8.642285 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.09357000 Z=0.08719000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.90643000 Z=0.91281000 -1: X=0.00000000 Y=0.59357000 Z=0.41281000 -1: X=0.00000000 Y=0.40643000 Z=0.58719000 P NPT= 781 R0=.000100000 RMT= 2.09 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000