data_[Li4Nd4Sm8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Nd  1.1400  1.8500  1.2765
  Sm  1.1700  1.8500  1.2290
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1512]
_cell_length_b [17.3642]
_cell_length_c [12.5408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiNdSm2Se5]
_chemical_formula_sum '[Li4 Nd4 Sm8 Se20]'
_cell_volume [903.9613]
_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  0.4879  0.4836  1.0
  Nd  Nd1  4  0.0000  0.1953  0.9996  1.0
  Sm  Sm2  4  0.0000  0.1088  0.6842  1.0
  Sm  Sm3  4  0.0000  0.1221  0.2953  1.0
  Se  Se4  4  0.0000  0.0430  0.0765  1.0
  Se  Se5  4  0.0000  0.2887  0.6655  1.0
  Se  Se6  4  0.0000  0.3086  0.3341  1.0
  Se  Se7  4  0.0000  0.3640  0.9991  1.0
  Se  Se8  4  0.0000  0.4983  0.2862  1.0
]