data_[Ta2H2Ru6]
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 [P1]
_cell_length_a [4.8403]
_cell_length_b [5.3076]
_cell_length_c [5.3071]
_cell_angle_alpha [64.4295]
_cell_angle_beta [89.4332]
_cell_angle_gamma [89.3678]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TaHRu3]
_chemical_formula_sum '[Ta2 H2 Ru6]'
_cell_volume [122.9776]
_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  1  0.4020  0.4745  0.6257  1
  Ta  Ta1  1  0.7545  0.7481  0.8908  1
  H  H2  1  0.1152  0.8632  0.0139  1
  Ru  Ru3  1  0.2587  0.4776  0.1472  1
  Ru  Ru4  1  0.2623  0.9840  0.6355  1
  Ru  Ru5  1  0.4222  0.9785  0.1514  1
  H  H6  1  0.5865  0.3464  0.0294  1
  Ru  Ru7  1  0.7548  0.2324  0.3985  1
  Ru  Ru8  1  0.9081  0.7374  0.3956  1
  Ru  Ru9  1  0.9098  0.2333  0.8939  1
]