CXY LATTICE,NONEQUIV.ATOMS 2 64 Cmca MODE OF CALC=RELA unit=bohr 21.174381 12.521325 12.462744 90.000000 90.000000 90.000000 ATOM -1: X=0.28390000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.71610000 Y=0.00000000 Z=0.00000000 -1: X=0.28390000 Y=0.50000000 Z=0.50000000 -1: X=0.71610000 Y=0.50000000 Z=0.50000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 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=0.17290000 Z=0.17300000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.82710000 Z=0.82700000 -2: X=0.00000000 Y=0.67290000 Z=0.32700000 -2: X=0.00000000 Y=0.32710000 Z=0.67300000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000