data_[Ti12Re18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [9.7378]
_cell_length_b [9.7378]
_cell_length_c [4.8748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ti2Re3]
_chemical_formula_sum '[Ti12 Re18]'
_cell_volume [462.2506]
_cell_formula_units_Z [6]
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  8  0.1866  0.1866  0.2490  1
  Ti  Ti1  4  0.1070  0.8930  0.5000  1
  Re  Re2  8  0.0318  0.6266  0.5000  1
  Re  Re3  8  0.0632  0.7422  0.0000  1
  Re  Re4  2  0.0000  0.0000  0.0000  1
]