data_[Li4Bi2Se6]
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 [P-1]
_cell_length_a [5.9620]
_cell_length_b [7.2711]
_cell_length_c [7.5605]
_cell_angle_alpha [78.7692]
_cell_angle_beta [71.4784]
_cell_angle_gamma [72.3438]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2BiSe3]
_chemical_formula_sum '[Li4 Bi2 Se6]'
_cell_volume [294.3719]
_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
[
  Li  Li0  2  0.2428  0.3223  0.9491  1.0
  Li  Li1  2  0.4596  0.8928  0.7072  1.0
  Bi  Bi2  2  0.1834  0.7235  0.4073  1.0
  Se  Se3  2  0.0799  0.1050  0.2442  1.0
  Se  Se4  2  0.3233  0.6386  0.9945  1.0
  Se  Se5  2  0.3488  0.2753  0.6058  1.0
]