data_[Sm20Th2Sc8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [11.5420]
_cell_length_b [11.5420]
_cell_length_c [7.5404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Sm10ThSc4]
_chemical_formula_sum '[Sm20 Th2 Sc8]'
_cell_volume [1004.5064]
_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
[
  Sm  Sm0  16  0.1133  0.7546  0.2137  1
  Sm  Sm1  4  0.0000  0.5000  0.2500  1
  Th  Th2  2  0.0000  0.0000  0.0000  1
  Sc  Sc3  8  0.0692  0.2001  0.5000  1
]