data_[Li4La4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  La  1.1000  1.9500  1.1720
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.9729]
_cell_length_b [4.0467]
_cell_length_c [7.4255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiLaSe2]
_chemical_formula_sum '[Li4 La4 Se8]'
_cell_volume [419.4886]
_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  0.1078  0.5000  0.0967  1.0
  La  La1  4  0.1313  0.0000  0.5713  1.0
  Se  Se2  4  0.0146  0.5000  0.7324  1.0
  Se  Se3  4  0.2159  0.0000  0.2542  1.0
]