data_[Li4Sb4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.7238]
_cell_length_b [8.4839]
_cell_length_c [6.0268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiSbSe2]
_chemical_formula_sum '[Li4 Sb4 Se8]'
_cell_volume [446.0542]
_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  0.0685  0.6222  0.5304  1.0
  Sb  Sb1  4  0.1146  0.0978  0.5229  1.0
  Se  Se2  4  0.0537  0.6567  0.0904  1.0
  Se  Se3  4  0.1220  0.1313  0.0832  1.0
]