R LATTICE,NONEQUIV.ATOMS 2 166 R-3m MODE OF CALC=RELA unit=bohr 6.494989 6.494989 36.301638 90.000000 90.000000120.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -1: X=0.75000000 Y=0.75000000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.33 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ta NPT= 781 R0=.000005000 RMT= 2.45 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000