data_[Nb6In2H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  In  1.7800  1.5500  0.9400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7714]
_cell_length_b [5.5483]
_cell_length_c [7.0852]
_cell_angle_alpha [108.5480]
_cell_angle_beta [90.0868]
_cell_angle_gamma [115.4072]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb3InH]
_chemical_formula_sum '[Nb6 In2 H2]'
_cell_volume [158.5278]
_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  0.2686  0.0322  0.1252  1
  Nb  Nb1  2  0.2792  0.0316  0.6419  1
  Nb  Nb2  1  0.5000  0.5000  0.0000  1
  Nb  Nb3  1  0.5000  0.5000  0.5000  1
  In  In4  2  0.0010  0.5012  0.2481  1
  H  H5  2  0.1752  0.1118  0.4039  1
]