CXZ LATTICE,NONEQUIV.ATOMS 22 12 B2/m MODE OF CALC=RELA unit=bohr 48.305179 37.229495 6.502737 90.000000 90.000000 57.750000 ATOM -1: X=0.95360000 Y=0.71790000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.04640000 Y=0.28210000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.39 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.93410000 Y=0.05450000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.06590000 Y=0.94550000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.39 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.92510000 Y=0.56750000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.07490000 Y=0.43250000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.39 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.90470000 Y=0.41400000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.09530000 Y=0.58600000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.39 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.83130000 Y=0.34000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.16870000 Y=0.66000000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.39 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.80280000 Y=0.75360000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.19720000 Y=0.24640000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.39 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.79150000 Y=0.13020000 Z=0.00000000 MULT= 2 ISPLIT= 8 -7: X=0.20850000 Y=0.86980000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.39 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.77640000 Y=0.60420000 Z=0.00000000 MULT= 2 ISPLIT= 8 -8: X=0.22360000 Y=0.39580000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.39 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.70130000 Y=0.53520000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.29870000 Y=0.46480000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.39 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.66550000 Y=0.15420000 Z=0.00000000 MULT= 2 ISPLIT= 8 -10: X=0.33450000 Y=0.84580000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.39 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.51030000 Y=0.08370000 Z=0.00000000 MULT= 2 ISPLIT= 8 -11: X=0.48970000 Y=0.91630000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.39 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.48790000 Y=0.42570000 Z=0.00000000 MULT= 2 ISPLIT= 8 -12: X=0.51210000 Y=0.57430000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.39 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.43890000 Y=0.28630000 Z=0.00000000 MULT= 2 ISPLIT= 8 -13: X=0.56110000 Y=0.71370000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.39 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.34930000 Y=0.19720000 Z=0.00000000 MULT= 2 ISPLIT= 8 -14: X=0.65070000 Y=0.80280000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.39 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.26190000 Y=0.04370000 Z=0.00000000 MULT= 2 ISPLIT= 8 -15: X=0.73810000 Y=0.95630000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.39 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.12720000 Y=0.06620000 Z=0.00000000 MULT= 2 ISPLIT= 8 -16: X=0.87280000 Y=0.93380000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.39 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.92969000 Y=0.19100000 Z=0.00000000 MULT= 2 ISPLIT= 8 -17: X=0.07031000 Y=0.80900000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.39 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 -18: X=0.75789000 Y=0.28076000 Z=0.00000000 MULT= 2 ISPLIT= 8 -18: X=0.24211000 Y=0.71924000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.39 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 -19: X=0.63262000 Y=0.46933000 Z=0.00000000 MULT= 2 ISPLIT= 8 -19: X=0.36738000 Y=0.53067000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.39 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 -20: X=0.60727000 Y=0.31605000 Z=0.00000000 MULT= 2 ISPLIT= 8 -20: X=0.39273000 Y=0.68395000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.39 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 -21: X=0.55492000 Y=0.17568000 Z=0.00000000 MULT= 2 ISPLIT= 8 -21: X=0.44508000 Y=0.82432000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.39 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 -22: X=0.36957000 Y=0.03534000 Z=0.00000000 MULT= 2 ISPLIT= 8 -22: X=0.63043000 Y=0.96466000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.39 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000