data_[Ti4Nb12Re2]
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 [Pnnm]
_cell_length_a [8.1457]
_cell_length_b [8.3809]
_cell_length_c [4.6589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Ti2Nb6Re]
_chemical_formula_sum '[Ti4 Nb12 Re2]'
_cell_volume [318.0568]
_cell_formula_units_Z [2]
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  4  0.1649  0.2608  0.5000  1.0
  Nb  Nb1  4  0.0010  0.8236  0.0000  1.0
  Nb  Nb2  4  0.1641  0.5913  0.5000  1.0
  Nb  Nb3  4  0.1685  0.9299  0.5000  1.0
  Re  Re4  2  0.0000  0.5000  0.0000  1.0
]