R LATTICE,NONEQUIV.ATOMS 4 166 R-3m MODE OF CALC=RELA unit=bohr 11.500873 11.500873 28.536753 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26490000 Y=0.26490000 Z=0.26490000 MULT= 2 ISPLIT= 4 -3: X=0.73510000 Y=0.73510000 Z=0.73510000 Sn NPT= 781 R0=.000010000 RMT= 2.06 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 -4: X=0.50000000 Y=0.50000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.50000000 -4: X=0.00000000 Y=0.50000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.77 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000