R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 10.053533 10.053533 25.733913 90.000000 90.000000120.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Li NPT= 781 R0=.000100000 RMT= 1.67 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ta NPT= 781 R0=.000005000 RMT= 1.83 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16730000 Y=0.30910000 Z=0.76870000 MULT= 6 ISPLIT= 8 -3: X=0.83270000 Y=0.69090000 Z=0.23130000 -3: X=0.30910000 Y=0.76870000 Z=0.16730000 -3: X=0.69090000 Y=0.23130000 Z=0.83270000 -3: X=0.76870000 Y=0.16730000 Z=0.30910000 -3: X=0.23130000 Y=0.83270000 Z=0.69090000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000