CXY LATTICE,NONEQUIV.ATOMS 1 64 Cmca MODE OF CALC=RELA unit=bohr 8.161727 8.513216 8.154168 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.15960000 Z=0.18930000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.84040000 Z=0.81070000 -1: X=0.00000000 Y=0.65960000 Z=0.31070000 -1: X=0.00000000 Y=0.34040000 Z=0.68930000 Ca NPT= 781 R0=.000050000 RMT= 2.04 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000