CXY LATTICE,NONEQUIV.ATOMS 5 36 Cmc21 MODE OF CALC=RELA unit=bohr 6.965531 20.392035 21.397369 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=0.13620000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.86380000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.43 Z: 78.00000 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=0.72240000 Z=0.37140000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.27760000 Z=0.87140000 Se NPT= 781 R0=.000050000 RMT= 2.19 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=0.55160000 Z=0.13090000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.44840000 Z=0.63090000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000