data_[Ba4Li4Sm2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Sm  1.1700  1.8500  1.2290
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.6652]
_cell_length_b [4.2720]
_cell_length_c [7.6851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Li2SmSe4]
_chemical_formula_sum '[Ba4 Li4 Sm2 Se8]'
_cell_volume [482.1071]
_cell_formula_units_Z [2]
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  0.1329  0.0000  0.5577  1.0
  Li  Li1  4  0.1805  0.5000  0.9938  1.0
  Sm  Sm2  2  0.0000  0.0000  0.0000  1.0
  Se  Se3  4  0.0195  0.5000  0.7497  1.0
  Se  Se4  4  0.2050  0.0000  0.1940  1.0
]