CXZ LATTICE,NONEQUIV.ATOMS 3 12 B2/m MODE OF CALC=RELA unit=bohr 17.633035 14.649157 6.392944 90.000000 90.000000 60.290000 ATOM -1: X=0.84250000 Y=0.19590000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.15750000 Y=0.80410000 Z=0.00000000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 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=0.59460000 Y=0.10820000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.40540000 Y=0.89180000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 2.27 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=0.86110000 Y=0.52650000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.13890000 Y=0.47350000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 2.27 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000