data_[La4Sc12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9528]
_cell_length_b [10.8828]
_cell_length_c [6.8027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaSc3]
_chemical_formula_sum '[La4 Sc12]'
_cell_volume [440.7051]
_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
[
  La  La0  4  0.0754  0.2500  0.6334  1.0
  Sc  Sc1  8  0.2442  0.5073  0.8790  1.0
  Sc  Sc2  4  0.0861  0.2500  0.1329  1.0
]