data_[Th1Be1Fe2H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Be  1.5700  1.0500  0.5900
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.4379]
_cell_length_b [4.4379]
_cell_length_c [5.8833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [ThBe(FeH4)2]
_chemical_formula_sum '[Th1 Be1 Fe2 H8]'
_cell_volume [100.3474]
_cell_formula_units_Z [1]
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
[
  Th  Th0  1  0.0000  0.0000  0.5000  1
  Be  Be1  1  0.0000  0.0000  0.0000  1
  Fe  Fe2  2  0.3333  0.6667  0.8753  1
  H  H3  6  0.1406  0.2812  0.8238  1
  H  H4  2  0.3333  0.6667  0.6003  1
]