CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 8.289095 31.580158 21.940098 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.74432000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.25568000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 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=0.46003000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.53997000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 2.48 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.37728000 Z=0.05639000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.62272000 Z=0.94361000 -4: X=0.00000000 Y=0.37728000 Z=0.44361000 -4: X=0.00000000 Y=0.62272000 Z=0.55639000 Te NPT= 781 R0=.000010000 RMT= 2.48 Z: 52.00000 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=0.05880000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.94120000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.48 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000