data_[Nb6In1H1]
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 [4.8373]
_cell_length_b [5.4827]
_cell_length_c [5.5249]
_cell_angle_alpha [95.9149]
_cell_angle_beta [90.9600]
_cell_angle_gamma [112.0930]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb6InH]
_chemical_formula_sum '[Nb6 In1 H1]'
_cell_volume [134.8007]
_cell_formula_units_Z [1]
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  0.0704  0.6516  0.7970  1.0
  Nb  Nb1  2  0.2086  0.9141  0.3546  1.0
  Nb  Nb2  2  0.3820  0.2196  0.9296  1.0
  In  In3  1  0.5000  0.5000  0.5000  1.0
  H  H4  1  0.0000  0.0000  0.0000  1.0
]