data_[Nb3H12Ru3]
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 [R-3m]
_cell_length_a [3.1583]
_cell_length_b [3.1583]
_cell_length_c [15.2024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NbH4Ru]
_chemical_formula_sum '[Nb3 H12 Ru3]'
_cell_volume [131.3255]
_cell_formula_units_Z [3]
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  3  -0.0000  -0.0000  0.5000  1
  H  H1  6  0.0000  0.0000  0.1206  1
  H  H2  6  0.0000  0.0000  0.3649  1
  Ru  Ru3  3  -0.0000  -0.0000  0.0000  1
]