data_[Ti4Nb24Re8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.2595]
_cell_length_b [8.7318]
_cell_length_c [9.1330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ti(Nb3Re)2]
_chemical_formula_sum '[Ti4 Nb24 Re8]'
_cell_volume [658.6763]
_cell_formula_units_Z [4]
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  2  0.0000  0.0000  0.0000  1
  Ti  Ti1  2  0.0000  0.0000  0.5000  1
  Nb  Nb2  8  0.0000  0.2617  0.3180  1
  Nb  Nb3  8  0.1963  0.0000  0.2467  1
  Nb  Nb4  8  0.1983  0.2931  0.0000  1
  Re  Re5  4  0.0000  0.5000  0.1506  1
  Re  Re6  4  0.1561  0.5000  0.5000  1
]