data_[Nb2H2Ru6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  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 [10.1084]
_cell_length_b [2.8180]
_cell_length_c [4.8966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2133]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NbHRu3]
_chemical_formula_sum '[Nb2 H2 Ru6]'
_cell_volume [122.9127]
_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
[
  Nb  Nb0  2  0.0608  0.0000  0.1442  1.0
  Ru  Ru1  2  0.0645  0.5000  0.6573  1.0
  H  H2  2  0.2024  0.0000  0.6452  1.0
  Ru  Ru3  2  0.3160  0.0000  0.0890  1.0
  Ru  Ru4  2  0.3218  0.5000  0.5782  1.0
]