data_[Pr4Nb4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Nb  1.6000  1.4500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [11.2390]
_cell_length_b [3.4164]
_cell_length_c [5.5375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [PrNbH]
_chemical_formula_sum '[Pr4 Nb4 H4]'
_cell_volume [212.6237]
_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
[
  Pr  Pr0  4  0.1541  0.0000  0.7658  1
  Nb  Nb1  4  0.3884  0.0000  0.3481  1
  H  H2  2  0.0000  0.0000  0.4269  1
  H  H3  2  0.5000  0.0000  0.6786  1
]