data_[La4Sm8Cu4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sm  1.1700  1.8500  1.2290
  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 [4.0637]
_cell_length_b [19.3223]
_cell_length_c [11.7565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LaSm2CuSe5]
_chemical_formula_sum '[La4 Sm8 Cu4 Se20]'
_cell_volume [923.1108]
_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  0.1960  0.0088  1.0
  Sm  Sm1  4  0.0000  0.0913  0.6831  1.0
  Sm  Sm2  4  0.0000  0.1101  0.3102  1.0
  Cu  Cu3  4  0.0000  0.4330  0.4517  1.0
  Se  Se4  4  0.0000  0.0470  0.0610  1.0
  Se  Se5  4  0.0000  0.3012  0.6950  1.0
  Se  Se6  4  0.0000  0.3292  0.3283  1.0
  Se  Se7  4  0.0000  0.3603  0.0045  1.0
  Se  Se8  4  0.0000  0.4968  0.7813  1.0
]