data_[Ta2Ti4Ru1]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.9012]
_cell_length_b [6.8689]
_cell_length_c [6.9455]
_cell_angle_alpha [61.2613]
_cell_angle_beta [83.4776]
_cell_angle_gamma [78.1475]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ta2Ti4Ru]
_chemical_formula_sum '[Ta2 Ti4 Ru1]'
_cell_volume [118.7544]
_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  2  0.4283  0.5680  0.2789  1
  Ti  Ti1  2  0.1139  0.2740  0.1478  1
  Ti  Ti2  2  0.2576  0.1346  0.5962  1
  Ru  Ru3  1  0.0000  0.0000  0.0000  1
]