data_[Th1Mg2Al1H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8710]
_cell_length_b [4.5056]
_cell_length_c [7.4905]
_cell_angle_alpha [86.5564]
_cell_angle_beta [88.6642]
_cell_angle_gamma [64.9862]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ThMg2AlH8]
_chemical_formula_sum '[Th1 Mg2 Al1 H8]'
_cell_volume [118.1753]
_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
  Mg  Mg1  2  0.2751  0.4023  0.1952  1
  Al  Al2  1  0.0000  0.0000  0.0000  1
  H  H3  2  0.1747  0.7210  0.7798  1
  H  H4  2  0.2370  0.2406  0.9659  1
  H  H5  2  0.2788  0.8342  0.2155  1
  H  H6  2  0.3215  0.3545  0.4622  1
]