data_[Li4Pr8Sm4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Pr  1.1300  1.8500  1.0600
  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 [4.1919]
_cell_length_b [17.4803]
_cell_length_c [12.5788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiPr2SmSe5]
_chemical_formula_sum '[Li4 Pr8 Sm4 Se20]'
_cell_volume [921.7281]
_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  0.4868  0.4828  1.0
  Pr  Pr1  4  0.0000  0.1087  0.6849  1.0
  Pr  Pr2  4  0.0000  0.1234  0.2974  1.0
  Sm  Sm3  4  0.0000  0.1963  0.0012  1.0
  Se  Se4  4  0.0000  0.0451  0.0727  1.0
  Se  Se5  4  0.0000  0.2876  0.6623  1.0
  Se  Se6  4  0.0000  0.3077  0.3396  1.0
  Se  Se7  4  0.0000  0.3631  0.9979  1.0
  Se  Se8  4  0.0000  0.4984  0.2853  1.0
]