data_[Ta1Ru5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [4.8040]
_cell_length_b [4.8040]
_cell_length_c [4.3846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [TaRu5]
_chemical_formula_sum '[Ta1 Ru5]'
_cell_volume [87.6355]
_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
[
  Ta  Ta0  1  0.0000  0.0000  0.5000  1.0
  Ru  Ru1  3  0.0000  0.3453  0.0000  1.0
  Ru  Ru2  2  0.3333  0.6667  0.5000  1.0
]