data_[Ta12Ni4Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.3328]
_cell_length_b [13.3155]
_cell_length_c [6.4865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ta3NiRu2]
_chemical_formula_sum '[Ta12 Ni4 Ru8]'
_cell_volume [374.2235]
_cell_formula_units_Z [4]
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  8  0.0000  0.1749  0.2347  1
  Ta  Ta1  4  0.0000  0.5000  0.2577  1
  Ni  Ni2  4  0.0000  0.3585  0.0000  1
  Ru  Ru3  4  0.0000  0.3327  0.5000  1
  Ru  Ru4  2  0.0000  0.0000  0.0000  1
  Ru  Ru5  2  0.0000  0.0000  0.5000  1
]