data_[Ti1Nb1Re1]
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 [P3m1]
_cell_length_a [4.4509]
_cell_length_b [4.4509]
_cell_length_c [2.8685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TiNbRe]
_chemical_formula_sum '[Ti1 Nb1 Re1]'
_cell_volume [49.2150]
_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  0.3333  0.6667  0.6754  1.0
  Nb  Nb1  1  0.6667  0.3333  0.3171  1.0
  Re  Re2  1  0.0000  0.0000  0.0075  1.0
]