data_[Li4P4Se8]
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 [C2]
_cell_length_a [12.7782]
_cell_length_b [5.2879]
_cell_length_c [5.7010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9839]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiPSe2]
_chemical_formula_sum '[Li4 P4 Se8]'
_cell_volume [357.2077]
_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  0.1568  0.6177  0.4064  1.0
  P  P1  4  0.1553  0.1050  0.9788  1.0
  Se  Se2  4  0.1198  0.1158  0.3379  1.0
  Se  Se3  4  0.1452  0.6624  0.8896  1.0
]