data_[La4Sc8]
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 [Cm]
_cell_length_a [12.4077]
_cell_length_b [3.4898]
_cell_length_c [8.1222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LaSc2]
_chemical_formula_sum '[La4 Sc8]'
_cell_volume [341.6713]
_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  2  0.3388  0.0000  0.6706  1.0
  La  La1  2  0.4973  0.5000  0.0083  1.0
  Sc  Sc2  2  0.0634  0.0000  0.5932  1.0
  Sc  Sc3  2  0.1681  0.5000  0.3306  1.0
  Sc  Sc4  2  0.2159  0.5000  0.9474  1.0
  Sc  Sc5  2  0.3831  0.0000  0.2832  1.0
]