data_[Ti12Re10Ru2]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.3945]
_cell_length_b [13.1819]
_cell_length_c [6.2316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ti6Re5Ru]
_chemical_formula_sum '[Ti12 Re10 Ru2]'
_cell_volume [360.9829]
_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  8  0.0000  0.1663  0.2492  1
  Ti  Ti1  4  0.0000  0.5000  0.2492  1
  Re  Re2  4  0.0000  0.3322  0.0000  1
  Re  Re3  4  0.0000  0.3339  0.5000  1
  Re  Re4  2  0.0000  0.0000  0.5000  1
  Ru  Ru5  2  0.0000  0.0000  0.0000  1
]