data_[Th4Mg8Al8]
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
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.2823]
_cell_length_b [4.4199]
_cell_length_c [24.3182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Th(MgAl)2]
_chemical_formula_sum '[Th4 Mg8 Al8]'
_cell_volume [460.2761]
_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
[
  Th  Th0  4  0.0000  0.2500  0.5781  1
  Mg  Mg1  4  0.0000  0.2500  0.2982  1
  Mg  Mg2  4  0.0000  0.2500  0.7989  1
  Al  Al3  4  0.0000  0.2500  0.0254  1
  Al  Al4  4  0.0000  0.2500  0.1285  1
]