CXY LATTICE,NONEQUIV.ATOMS 2 64 Cmca MODE OF CALC=RELA unit=bohr 19.645593 11.755986 11.752207 90.000000 90.000000 90.000000 ATOM -1: X=0.28300000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.71700000 Y=0.00000000 Z=0.00000000 -1: X=0.28300000 Y=0.50000000 Z=0.50000000 -1: X=0.71700000 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 -2: X=0.00000000 Y=0.16700000 Z=0.18400000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.83300000 Z=0.81600000 -2: X=0.00000000 Y=0.66700000 Z=0.31600000 -2: X=0.00000000 Y=0.33300000 Z=0.68400000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000