data_[Th2Mg4Sc8]
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
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.3140]
_cell_length_b [33.2720]
_cell_length_c [3.2780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Th(MgSc2)2]
_chemical_formula_sum '[Th2 Mg4 Sc8]'
_cell_volume [361.4405]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.0000  1
  Mg  Mg1  4  0.0000  0.2104  0.5000  1
  Sc  Sc2  4  0.0000  0.0752  0.5000  1
  Sc  Sc3  4  0.0000  0.3560  0.0000  1
]