data_[Li4Sm8Sc4Se20]
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
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0553]
_cell_length_b [17.0346]
_cell_length_c [12.1219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiSm2ScSe5]
_chemical_formula_sum '[Li4 Sm8 Sc4 Se20]'
_cell_volume [837.3873]
_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  0.4467  0.4625  1.0
  Sm  Sm1  4  0.0000  0.1049  0.6843  1.0
  Sm  Sm2  4  0.0000  0.1286  0.3016  1.0
  Sc  Sc3  4  0.0000  0.1989  0.0108  1.0
  Se  Se4  4  0.0000  0.0532  0.0683  1.0
  Se  Se5  4  0.0000  0.2812  0.6629  1.0
  Se  Se6  4  0.0000  0.3092  0.3549  1.0
  Se  Se7  4  0.0000  0.3596  0.9989  1.0
  Se  Se8  4  0.0000  0.4971  0.7797  1.0
]