CXZ LATTICE,NONEQUIV.ATOMS 4 5 B2 MODE OF CALC=RELA unit=bohr 9.874197 11.061323 8.880012 90.000000 90.000000 71.800000 ATOM -1: X=0.78280000 Y=0.26960000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.21720000 Y=0.73040000 Z=0.00000000 Ta NPT= 781 R0=.000005000 RMT= 1.72 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=0.68900000 Y=0.06600000 Z=0.33600000 MULT= 2 ISPLIT= 8 -2: X=0.31100000 Y=0.93400000 Z=0.33600000 O NPT= 781 R0=.000100000 RMT= 1.48 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.91000000 Y=0.32300000 Z=0.31900000 MULT= 2 ISPLIT= 8 -3: X=0.09000000 Y=0.67700000 Z=0.31900000 O NPT= 781 R0=.000100000 RMT= 1.48 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.50000000 Z=0.79900000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.48 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000