data_[Li16P4Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.1930]
_cell_length_b [5.9968]
_cell_length_c [12.6850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li8P2Se]
_chemical_formula_sum '[Li16 P4 Se2]'
_cell_volume [318.9617]
_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  8  0.0000  0.2307  0.3411  1.0
  Li  Li1  4  0.0000  0.0000  0.1788  1.0
  Li  Li2  4  0.0000  0.2876  0.0000  1.0
  P  P3  4  0.0000  0.5000  0.1773  1.0
  Se  Se4  2  0.0000  0.5000  0.5000  1.0
]