CXY LATTICE,NONEQUIV.ATOMS 2 68 Ccca MODE OF CALC=RELA unit=bohr 12.128262 21.478627 12.064012 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33398000 Y=0.12337000 Z=0.08404000 MULT= 8 ISPLIT= 8 -2: X=0.66602000 Y=0.87663000 Z=0.91596000 -2: X=0.33398000 Y=0.62337000 Z=0.91596000 -2: X=0.66602000 Y=0.37663000 Z=0.08404000 -2: X=0.66602000 Y=0.62337000 Z=0.58404000 -2: X=0.33398000 Y=0.37663000 Z=0.41596000 -2: X=0.66602000 Y=0.12337000 Z=0.41596000 -2: X=0.33398000 Y=0.87663000 Z=0.58404000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000