FRAGMENT LABEL X Y Z CHARGE O1 0.020 1.926 -0.235 -1.00000 O2 -0.020 -1.930 0.245 -1.00000 O3 -1.388 -0.197 -1.502 -1.00000 O4 1.390 -0.238 -1.502 -1.00000 O5 1.404 0.198 1.511 -1.00000 O6 -1.407 0.239 1.511 -1.00000 O7 -2.661 -1.916 -0.239 -1.00000 O8 2.669 1.920 0.247 -1.00000 O9 2.661 -1.958 -0.232 -1.00000 O10 -2.669 1.963 0.241 -1.00000 O11 0.020 1.926 -2.769 -1.00000 O12 -0.020 -1.930 2.777 -1.00000 O13 -0.020 -1.930 -3.249 -1.00000 O14 0.020 1.926 3.256 -1.00000 O15 -1.224 3.657 -1.502 -1.00000 O16 1.225 -3.661 1.511 -1.00000 O17 1.310 3.638 -1.502 -1.00000 O18 -1.311 -3.641 1.511 -1.00000 O19 3.923 -0.235 -1.502 -1.00000 O20 -3.925 -0.194 -1.502 -1.00000 O21 -3.939 0.243 1.511 -1.00000 O22 3.942 0.202 1.511 -1.00000 O23 -2.661 -1.916 -2.765 -1.00000 O24 2.669 1.920 2.774 -1.00000 O25 2.661 -1.958 -2.772 -1.00000 O26 -2.669 1.963 2.781 -1.00000 O27 -2.661 -1.916 3.260 -1.00000 O28 2.669 1.920 -3.251 -1.00000 O29 2.661 -1.958 3.254 -1.00000 O30 -2.669 1.963 -3.245 -1.00000 O31 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0.004 6.017 3.00000 Ti182 5.329 0.004 6.017 3.00000 Ti183 -5.329 0.004 -6.034 3.00000 Ti184 5.329 0.004 -6.034 3.00000 Ti185 0.000 -0.000 9.029 3.00000 Ti186 0.000 0.000 -9.047 3.00000 Ti187 -2.665 3.881 -8.964 3.00000 Ti188 2.665 -3.877 8.973 3.00000 Ti189 2.665 3.858 -9.103 3.00000 Ti190 -2.665 -3.853 9.112 3.00000 CHARGES LABEL X Y Z CHARGE O1 -6.553 -3.653 1.511 -1.00000 O2 6.554 3.665 -1.502 -1.00000 O3 6.640 -3.633 1.511 -1.00000 O4 -6.640 3.646 -1.502 -1.00000 O5 6.554 -4.070 -1.502 -1.00000 O6 5.309 -5.800 -0.236 -1.00000 O7 -6.553 4.082 1.511 -1.00000 O8 -5.309 5.813 0.244 -1.00000 O9 -5.350 -5.800 -0.236 -1.00000 O10 5.350 5.813 0.244 -1.00000 O11 -6.640 -4.089 -1.502 -1.00000 O12 6.640 4.102 1.511 -1.00000 O13 -1.388 -7.932 -1.502 -1.00000 O14 -0.020 5.805 -5.781 -1.00000 O15 1.404 7.933 1.511 -1.00000 O16 0.020 -5.809 5.791 -1.00000 O17 -7.990 1.920 0.247 -1.00000 O18 7.998 -1.916 -0.239 -1.00000 O19 7.990 1.963 0.241 -1.00000 O20 1.390 -7.973 -1.502 -1.00000 O21 -1.407 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