data_[Ti8Re4Cl4]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.7071]
_cell_length_b [6.7071]
_cell_length_c [5.8826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ti2ReCl]
_chemical_formula_sum '[Ti8 Re4 Cl4]'
_cell_volume [264.6340]
_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  8  0.2250  0.7500  0.6250  1
  Re  Re1  4  0.0000  0.0000  0.0000  1
  Cl  Cl2  4  0.0000  0.0000  0.5000  1
]