CXY LATTICE,NONEQUIV.ATOMS 5 36 Cmc21 MODE OF CALC=RELA unit=bohr 6.973089 20.327784 21.425715 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.43500000 Z=0.37200000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.56500000 Z=0.87200000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 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=0.17700000 Z=0.59800000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.82300000 Z=0.09800000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.13600000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.86400000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.37 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.72200000 Z=0.37100000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.27800000 Z=0.87100000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.55200000 Z=0.13100000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.44800000 Z=0.63100000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000