data_[Be4Nb4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Nb  1.6000  1.4500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.4240]
_cell_length_b [3.4464]
_cell_length_c [3.5276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4767]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BeNbH]
_chemical_formula_sum '[Be4 Nb4 H4]'
_cell_volume [114.5314]
_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
[
  Be  Be0  2  0.2103  0.5000  0.2714  1.0
  Be  Be1  2  0.3443  0.5000  0.7717  1.0
  Nb  Nb2  2  0.1244  0.0000  0.7612  1.0
  Nb  Nb3  2  0.4228  0.0000  0.2764  1.0
  H  H4  2  0.0870  0.5000  0.9792  1.0
  H  H5  2  0.3308  0.0000  0.7693  1.0
]