data_[Nb6Sn2H2]
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 [Pm]
_cell_length_a [5.4894]
_cell_length_b [4.9269]
_cell_length_c [5.9232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9765]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Nb3SnH]
_chemical_formula_sum '[Nb6 Sn2 H2]'
_cell_volume [159.0088]
_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  1  0.0701  0.0000  0.0986  1.0
  Nb  Nb1  1  0.1218  0.0000  0.6319  1.0
  Nb  Nb2  1  0.3518  0.5000  0.5118  1.0
  Nb  Nb3  1  0.3748  0.5000  0.0084  1.0
  Nb  Nb4  1  0.5835  0.0000  0.8563  1.0
  Nb  Nb5  1  0.8474  0.5000  0.2670  1.0
  Sn  Sn6  1  0.5828  0.0000  0.3457  1.0
  Sn  Sn7  1  0.8681  0.5000  0.7828  1.0
  H  H8  2  0.1090  0.2474  0.3658  1.0
]