data_[Li4Bi8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9564]
_cell_length_b [6.1170]
_cell_length_c [8.5036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7669]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiBi2Se3]
_chemical_formula_sum '[Li4 Bi8 Se12]'
_cell_volume [638.1081]
_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  0.0439  0.2500  1.0
  Bi  Bi1  8  0.1699  0.4819  0.5831  1.0
  Se  Se2  8  0.1628  0.0269  0.0829  1.0
  Se  Se3  4  0.0000  0.4854  0.2500  1.0
]