CXY LATTICE,NONEQUIV.ATOMS 2 64 Cmca MODE OF CALC=RELA unit=bohr 15.380481 9.138716 9.076355 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.17510000 Z=0.17290000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.82490000 Z=0.82710000 -1: X=0.00000000 Y=0.67510000 Z=0.32710000 -1: X=0.00000000 Y=0.32490000 Z=0.67290000 K NPT= 781 R0=.000050000 RMT= 2.23 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.28510000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.71490000 Y=0.00000000 Z=0.00000000 -2: X=0.28510000 Y=0.50000000 Z=0.50000000 -2: X=0.71490000 Y=0.50000000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.23 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000