data_[Nb12Sn4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Sn  1.9600  1.4500  0.8300
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.9154]
_cell_length_b [9.4078]
_cell_length_c [5.9162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Nb3SnH]
_chemical_formula_sum '[Nb12 Sn4 H4]'
_cell_volume [317.3951]
_cell_formula_units_Z [4]
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  0.2499  0.7572  0.7499  1.0
  Nb  Nb1  2  0.0000  0.0040  0.5000  1.0
  Nb  Nb2  2  0.0000  0.0278  0.0000  1.0
  Nb  Nb3  2  0.0000  0.5032  0.0000  1.0
  Nb  Nb4  2  0.0000  0.5312  0.5000  1.0
  Sn  Sn5  4  0.2477  0.7654  0.2456  1.0
  H  H6  4  0.1908  0.4533  0.3100  1.0
]