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 [Cm]
_cell_length_a [8.9790]
_cell_length_b [5.6550]
_cell_length_c [4.8719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2796]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TaHRu3]
_chemical_formula_sum '[Ta4 H4 Ru12]'
_cell_volume [247.3756]
_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  2  0.0724  0.0000  0.7198  1.0
  Ta  Ta1  2  0.3371  0.0000  0.3730  1.0
  Ru  Ru2  4  0.0844  0.2486  0.2237  1.0
  Ru  Ru3  4  0.3301  0.2527  0.8597  1.0
  Ru  Ru4  2  0.0842  0.5000  0.6967  1.0
  H  H5  2  0.2155  0.5000  0.0382  1.0
  Ru  Ru6  2  0.3333  0.5000  0.3801  1.0
  H  H7  2  0.4467  0.0000  0.9995  1.0
]