data_[Li4In4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.3285]
_cell_length_b [8.5756]
_cell_length_c [6.9342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiInSe2]
_chemical_formula_sum '[Li4 In4 Se8]'
_cell_volume [435.7899]
_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  0.0879  0.6245  0.9984  1.0
  In  In1  4  0.0797  0.1262  0.9991  1.0
  Se  Se2  4  0.0802  0.1294  0.6193  1.0
  Se  Se3  4  0.0824  0.6206  0.6260  1.0
]