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 [P-1]
_cell_length_a [4.8904]
_cell_length_b [5.2983]
_cell_length_c [5.6176]
_cell_angle_alpha [104.5390]
_cell_angle_beta [90.6265]
_cell_angle_gamma [117.2484]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NbHRu3]
_chemical_formula_sum '[Nb2 H2 Ru6]'
_cell_volume [123.9110]
_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  0.2348  0.7838  0.7101  1.0
  Ru  Ru1  2  0.2045  0.7527  0.1927  1.0
  H  H2  2  0.2589  0.5032  0.3675  1.0
  Ru  Ru3  2  0.2822  0.2438  0.5647  1.0
  Ru  Ru4  2  0.2958  0.2601  0.0598  1.0
]