R LATTICE,NONEQUIV.ATOMS 2 166 R-3m MODE OF CALC=RELA unit=bohr 13.943346 13.943346 19.865746 90.000000 90.000000120.000000 ATOM -1: X=0.24240000 Y=0.24240000 Z=0.24240000 MULT= 2 ISPLIT= 4 -1: X=0.75760000 Y=0.75760000 Z=0.75760000 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 ATOM -2: X=0.70330000 Y=0.24500000 Z=0.70330000 MULT= 6 ISPLIT= 8 -2: X=0.29670000 Y=0.75500000 Z=0.29670000 -2: X=0.24500000 Y=0.70330000 Z=0.70330000 -2: X=0.75500000 Y=0.29670000 Z=0.29670000 -2: X=0.70330000 Y=0.70330000 Z=0.24500000 -2: X=0.29670000 Y=0.29670000 Z=0.75500000 P NPT= 781 R0=.000100000 RMT= 2.09 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000