data_[Ta4H4Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  H  2.2000  0.2500  0.0000
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9592]
_cell_length_b [3.8960]
_cell_length_c [7.9565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4863]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaHRu3]
_chemical_formula_sum '[Ta4 H4 Ru12]'
_cell_volume [248.5722]
_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  0.1162  0.0000  0.9223  1
  H  H1  4  0.1026  0.5000  0.4304  1
  Ru  Ru2  4  0.1258  0.5000  0.1943  1
  Ru  Ru3  4  0.1304  0.0000  0.4400  1
  Ru  Ru4  4  0.1362  0.5000  0.6982  1
]