data_[Nb12Ga8H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ga  1.8100  1.3000  0.7600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.7634]
_cell_length_b [7.5159]
_cell_length_c [5.5796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Nb3Ga2H]
_chemical_formula_sum '[Nb12 Ga8 H4]'
_cell_volume [367.4995]
_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  8  0.1566  0.0000  0.0000  1
  Nb  Nb1  4  0.0000  0.3575  0.7500  1
  Ga  Ga2  8  0.1415  0.3109  0.2500  1
  H  H3  4  0.0000  0.0868  0.7500  1
]