CXZ LATTICE,NONEQUIV.ATOMS 3 5 B2 MODE OF CALC=RELA unit=bohr 17.647208 14.658228 6.396912 90.000000 90.000000 60.300000 ATOM -1: X=0.66000000 Y=0.30000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -1: X=0.34000000 Y=0.70000000 Z=0.50000000 Ta NPT= 781 R0=.000005000 RMT= 2.03 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 -2: X=0.91000000 Y=0.39000000 Z=0.51000000 MULT= 2 ISPLIT= 8 -2: X=0.09000000 Y=0.61000000 Z=0.51000000 As NPT= 781 R0=.000050000 RMT= 1.93 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.86000000 Y=0.03000000 Z=0.30000000 MULT= 2 ISPLIT= 8 -3: X=0.14000000 Y=0.97000000 Z=0.30000000 As NPT= 781 R0=.000050000 RMT= 1.93 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000