data_[Li4Sm8Y4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sm  1.1700  1.8500  1.2290
  Y  1.2200  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1112]
_cell_length_b [17.1905]
_cell_length_c [12.4234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiSm2YSe5]
_chemical_formula_sum '[Li4 Sm8 Y4 Se20]'
_cell_volume [878.0069]
_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
[
  Li  Li0  4  0.0000  0.4865  0.4815  1.0
  Sm  Sm1  4  0.0000  0.1076  0.6851  1.0
  Sm  Sm2  4  0.0000  0.1249  0.2957  1.0
  Y  Y3  4  0.0000  0.1962  0.0021  1.0
  Se  Se4  4  0.0000  0.0461  0.0734  1.0
  Se  Se5  4  0.0000  0.2855  0.6624  1.0
  Se  Se6  4  0.0000  0.3076  0.3413  1.0
  Se  Se7  4  0.0000  0.3623  0.9982  1.0
  Se  Se8  4  0.0000  0.4995  0.2844  1.0
]