data_[La8Sc4Ni4Se20]
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
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0000]
_cell_length_b [17.3165]
_cell_length_c [12.2799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La2ScNiSe5]
_chemical_formula_sum '[La8 Sc4 Ni4 Se20]'
_cell_volume [850.5751]
_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  0.0000  0.1141  0.3419  1.0
  La  La1  4  0.0000  0.1254  0.6989  1.0
  Sc  Sc2  4  0.0000  0.1780  0.0210  1.0
  Ni  Ni3  4  0.0000  0.4388  0.4273  1.0
  Se  Se4  4  0.0000  0.0229  0.0189  1.0
  Se  Se5  4  0.0000  0.3052  0.3672  1.0
  Se  Se6  4  0.0000  0.3071  0.6768  1.0
  Se  Se7  4  0.0000  0.3389  0.0181  1.0
  Se  Se8  4  0.0000  0.4983  0.2539  1.0
]