# generated using pymatgen
data_Ti7Nb5(BRu)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07963822
_cell_length_b   8.92211829
_cell_length_c   15.40893044
_cell_angle_alpha   89.98271125
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti7Nb5(BRu)12
_chemical_formula_sum   'Ti7 Nb5 B12 Ru12'
_cell_volume   423.38956781
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ti  Ti0  1  0.00000000  0.80186806  0.49543511  1.0
  Ti  Ti1  1  0.00000000  0.19806765  0.50601849  1.0
  Ti  Ti2  1  0.00000000  0.30359672  0.00545361  1.0
  Ti  Ti3  1  0.00000000  0.69461343  0.99288147  1.0
  Ti  Ti4  1  0.00000000  0.51273502  0.59594233  1.0
  Ti  Ti5  1  0.00000000  0.48714703  0.40502510  1.0
  Ti  Ti6  1  0.00000000  0.01294109  0.90255075  1.0
  Nb  Nb7  1  0.00000000  0.98518992  0.09429601  1.0
  Nb  Nb8  1  0.00000000  0.68551557  0.20613720  1.0
  Nb  Nb9  1  0.00000000  0.31531772  0.79440789  1.0
  Nb  Nb10  1  0.00000000  0.18607620  0.29675207  1.0
  Nb  Nb11  1  0.00000000  0.81519804  0.70410503  1.0
  B  B12  1  0.50000000  0.60312821  0.49690164  1.0
  B  B13  1  0.50000000  0.39693397  0.50380223  1.0
  B  B14  1  0.50000000  0.10501894  0.00088010  1.0
  B  B15  1  0.50000000  0.89363883  0.99399288  1.0
  B  B16  1  0.00000000  0.60937958  0.83320111  1.0
  B  B17  1  0.00000000  0.39408036  0.16679816  1.0
  B  B18  1  0.00000000  0.10988652  0.66536156  1.0
  B  B19  1  0.00000000  0.88965974  0.33733404  1.0
  B  B20  1  0.50000000  0.71087320  0.59824435  1.0
  B  B21  1  0.50000000  0.28926235  0.40274009  1.0
  B  B22  1  0.50000000  0.21187308  0.90113935  1.0
  B  B23  1  0.50000000  0.78286510  0.09674420  1.0
  Ru  Ru24  1  0.50000000  0.71880663  0.36055771  1.0
  Ru  Ru25  1  0.50000000  0.28135211  0.64019752  1.0
  Ru  Ru26  1  0.50000000  0.22200357  0.14115756  1.0
  Ru  Ru27  1  0.50000000  0.78082796  0.85903794  1.0
  Ru  Ru28  1  0.50000000  0.51982283  0.09400601  1.0
  Ru  Ru29  1  0.50000000  0.48003535  0.90547843  1.0
  Ru  Ru30  1  0.50000000  0.02020472  0.40699723  1.0
  Ru  Ru31  1  0.50000000  0.98042840  0.59395613  1.0
  Ru  Ru32  1  0.50000000  0.56566187  0.73215536  1.0
  Ru  Ru33  1  0.50000000  0.43538861  0.26805812  1.0
  Ru  Ru34  1  0.50000000  0.06614342  0.76711990  1.0
  Ru  Ru35  1  0.50000000  0.93446020  0.23513331  1.0