data_[Nb4Al2H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3189]
_cell_length_b [2.8396]
_cell_length_c [7.4616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2AlH]
_chemical_formula_sum '[Nb4 Al2 H2]'
_cell_volume [110.3744]
_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  4  0.2274  0.0000  0.1818  1
  Al  Al1  2  0.0000  0.0000  0.5000  1
  H  H2  2  0.0000  0.5000  0.0000  1
]