data_[Nb8B4H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  B  2.0400  0.8500  0.4100
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5702]
_cell_length_b [3.1867]
_cell_length_c [5.5511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7995]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb4B2H]
_chemical_formula_sum '[Nb8 B4 H2]'
_cell_volume [181.0486]
_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  4  0.1216  0.0000  0.4587  1
  Nb  Nb1  4  0.1225  0.5000  0.9584  1
  B  B2  4  0.2481  0.5000  0.7469  1
  H  H3  2  0.0000  0.0000  0.0000  1
]