CXY LATTICE,NONEQUIV.ATOMS 2 64 Cmca MODE OF CALC=RELA unit=bohr 12.287188 10.884634 16.989961 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= 1.43 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=0.21930000 Z=0.12470000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.78070000 Z=0.87530000 -2: X=0.00000000 Y=0.71930000 Z=0.37530000 -2: X=0.00000000 Y=0.28070000 Z=0.62470000 Se NPT= 781 R0=.000050000 RMT= 1.74 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000