data_[Ti3In3Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.3152]
_cell_length_b [7.3152]
_cell_length_c [3.0863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ti3In3Ru2]
_chemical_formula_sum '[Ti3 In3 Ru2]'
_cell_volume [143.0247]
_cell_formula_units_Z [1]
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  3  0.0000  0.5782  0.5000  1
  In  In1  3  0.0000  0.2361  0.0000  1
  Ru  Ru2  2  0.3333  0.6667  0.0000  1
]