data_[Ti9Nb9Re6]
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 [R3m]
_cell_length_a [4.5325]
_cell_length_b [4.5325]
_cell_length_c [22.1422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ti3Nb3Re2]
_chemical_formula_sum '[Ti9 Nb9 Re6]'
_cell_volume [393.9388]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.1247  1
  Ti  Ti1  3  0.0000  0.0000  0.3772  1
  Ti  Ti2  3  0.0000  0.0000  0.8730  1
  Nb  Nb3  3  0.0000  0.0000  0.2497  1
  Nb  Nb4  3  0.0000  0.0000  0.6250  1
  Nb  Nb5  3  0.0000  0.0000  0.7503  1
  Re  Re6  3  0.0000  0.0000  0.0002  1
  Re  Re7  3  0.0000  0.0000  0.4998  1
]