R LATTICE,NONEQUIV.ATOMS 4 166 R-3m MODE OF CALC=RELA unit=bohr 8.957303 8.957303 37.473270 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Li NPT= 781 R0=.000100000 RMT= 2.11 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.14800000 Y=0.14800000 Z=0.14800000 MULT= 2 ISPLIT= 4 -2: X=0.85200000 Y=0.85200000 Z=0.85200000 Li NPT= 781 R0=.000100000 RMT= 2.11 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.29000000 Y=0.29000000 Z=0.29000000 MULT= 2 ISPLIT= 4 -3: X=0.71000000 Y=0.71000000 Z=0.71000000 Li NPT= 781 R0=.000100000 RMT= 2.11 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.42730000 Y=0.42730000 Z=0.42730000 MULT= 2 ISPLIT= 4 -4: X=0.57270000 Y=0.57270000 Z=0.57270000 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