data_[Ba8Sm4Pb4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sm  1.1700  1.8500  1.2290
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4184]
_cell_length_b [18.9069]
_cell_length_c [13.7038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SmPbSe5]
_chemical_formula_sum '[Ba8 Sm4 Pb4 Se20]'
_cell_volume [1144.7946]
_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
[
  Ba  Ba0  4  0.0000  0.1144  0.6845  1.0
  Ba  Ba1  4  0.0000  0.1404  0.3092  1.0
  Sm  Sm2  4  0.0000  0.2116  0.0159  1.0
  Pb  Pb3  4  0.0000  0.4669  0.4522  1.0
  Se  Se4  4  0.0000  0.0525  0.0786  1.0
  Se  Se5  4  0.0000  0.2849  0.6564  1.0
  Se  Se6  4  0.0000  0.3181  0.3720  1.0
  Se  Se7  4  0.0000  0.3626  0.9987  1.0
  Se  Se8  4  0.0000  0.4885  0.7565  1.0
]