CXY LATTICE,NONEQUIV.ATOMS 2 64 Cmca MODE OF CALC=RELA unit=bohr 13.847913 19.120249 13.218634 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.12500000 Z=0.12500000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.87500000 Z=0.87500000 -1: X=0.00000000 Y=0.62500000 Z=0.37500000 -1: X=0.00000000 Y=0.37500000 Z=0.62500000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.37500000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.62500000 Z=0.75000000 -2: X=0.25000000 Y=0.87500000 Z=0.25000000 -2: X=0.75000000 Y=0.12500000 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 2.50000 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000