data_[Ta4Ti8Re8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.1711]
_cell_length_b [22.3687]
_cell_length_c [4.5021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ta(TiRe)2]
_chemical_formula_sum '[Ta4 Ti8 Re8]'
_cell_volume [319.3436]
_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
[
  Ta  Ta0  4  0.0000  0.1459  0.7500  1
  Ti  Ti1  4  0.0000  0.0485  0.2500  1
  Ti  Ti2  4  0.0000  0.2427  0.2500  1
  Re  Re3  4  0.0000  0.3506  0.7500  1
  Re  Re4  4  0.0000  0.4517  0.2500  1
]