data_[Ga4Fe12H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.0999]
_cell_length_b [8.0096]
_cell_length_c [5.1085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [GaFe3H]
_chemical_formula_sum '[Ga4 Fe12 H4]'
_cell_volume [205.8432]
_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
[
  Ga  Ga0  2  0.0000  0.0000  0.5000  1.0
  Ga  Ga1  2  0.0000  0.5000  0.0000  1.0
  Fe  Fe2  8  0.2283  0.2457  0.2369  1.0
  Fe  Fe3  2  0.0000  0.0000  0.0000  1.0
  Fe  Fe4  2  0.0000  0.5000  0.5000  1.0
  H  H5  4  0.0000  0.2891  0.5000  1.0
]