data_[Ta4Ge4Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ge  2.0100  1.2500  0.7700
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3353]
_cell_length_b [3.9897]
_cell_length_c [7.4388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TaGeRu]
_chemical_formula_sum '[Ta4 Ge4 Ru4]'
_cell_volume [188.0238]
_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  4  0.0236  0.2500  0.3103  1.0
  Ge  Ge1  4  0.2372  0.7500  0.1205  1.0
  Ru  Ru2  4  0.1520  0.2500  0.9391  1.0
]