CXY LATTICE,NONEQUIV.ATOMS 5 64 Cmca MODE OF CALC=RELA unit=bohr 43.749239 16.303990 16.352934 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.16699000 Z=0.16723000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.83301000 Z=0.83277000 -1: X=0.00000000 Y=0.66699000 Z=0.33277000 -1: X=0.00000000 Y=0.33301000 Z=0.66723000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -2: X=0.14995000 Y=0.31307000 Z=0.31298000 MULT= 8 ISPLIT= 8 -2: X=0.85005000 Y=0.68693000 Z=0.68702000 -2: X=0.14995000 Y=0.81307000 Z=0.18702000 -2: X=0.85005000 Y=0.18693000 Z=0.81298000 -2: X=0.85005000 Y=0.31307000 Z=0.31298000 -2: X=0.14995000 Y=0.68693000 Z=0.68702000 -2: X=0.85005000 Y=0.81307000 Z=0.18702000 -2: X=0.14995000 Y=0.18693000 Z=0.81298000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.08485000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.91515000 Y=0.00000000 Z=0.00000000 -3: X=0.08485000 Y=0.50000000 Z=0.50000000 -3: X=0.91515000 Y=0.50000000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.26583000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.73417000 Y=0.00000000 Z=0.00000000 -4: X=0.26583000 Y=0.50000000 Z=0.50000000 -4: X=0.73417000 Y=0.50000000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.50000 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 -5: X=0.42262000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.57738000 Y=0.00000000 Z=0.00000000 -5: X=0.42262000 Y=0.50000000 Z=0.50000000 -5: X=0.57738000 Y=0.50000000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000