data_[La8Sc4Cu4Se20]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0816]
_cell_length_b [17.5742]
_cell_length_c [12.1055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La2ScCuSe5]
_chemical_formula_sum '[La8 Sc4 Cu4 Se20]'
_cell_volume [868.3365]
_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  0.1120  0.6896  1
  La  La1  4  0.0000  0.1249  0.3114  1
  Sc  Sc2  4  0.0000  0.1919  0.0126  1
  Cu  Cu3  4  0.0000  0.4318  0.4512  1
  Se  Se4  4  0.0000  0.0467  0.0564  1
  Se  Se5  4  0.0000  0.2893  0.6649  1
  Se  Se6  4  0.0000  0.3064  0.3561  1
  Se  Se7  4  0.0000  0.3511  0.0037  1
  Se  Se8  4  0.0000  0.4992  0.7781  1
]