data_[Ta2Ti10Ru12]
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 [Immm]
_cell_length_a [4.3893]
_cell_length_b [6.1831]
_cell_length_c [13.1501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TaTi5Ru6]
_chemical_formula_sum '[Ta2 Ti10 Ru12]'
_cell_volume [356.8908]
_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
[
  Ta  Ta0  2  0.0000  0.0000  0.0000  1
  Ti  Ti1  4  0.0000  0.0000  0.3327  1
  Ti  Ti2  4  0.0000  0.5000  0.3320  1
  Ti  Ti3  2  0.0000  0.5000  0.0000  1
  Ru  Ru4  8  0.0000  0.2511  0.1672  1
  Ru  Ru5  4  0.0000  0.2478  0.5000  1
]