data_[Nb18In6H6]
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 [R-3c]
_cell_length_a [7.5766]
_cell_length_b [7.5766]
_cell_length_c [9.4941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Nb3InH]
_chemical_formula_sum '[Nb18 In6 H6]'
_cell_volume [471.9895]
_cell_formula_units_Z [6]
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  18  0.0000  0.2511  0.2500  1.0
  In  In1  6  0.0000  0.0000  0.0000  1.0
  H  H2  6  0.0000  0.0000  0.2500  1.0
]