data_[Th4Sc12In4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.4111]
_cell_length_b [17.0568]
_cell_length_c [5.4088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ThSc3In]
_chemical_formula_sum '[Th4 Sc12 In4]'
_cell_volume [499.2066]
_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  0.3535  0.7500  1
  Sc  Sc1  4  0.0000  0.0480  0.2500  1
  Sc  Sc2  4  0.0000  0.2490  0.2500  1
  Sc  Sc3  4  0.0000  0.4520  0.2500  1
  In  In4  4  0.0000  0.1471  0.7500  1
]