data_[Li8As4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6654]
_cell_length_b [5.7110]
_cell_length_c [7.1358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1831]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2AsSe3]
_chemical_formula_sum '[Li8 As4 Se12]'
_cell_volume [495.6988]
_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  8  0.1614  0.4879  0.0796  1.0
  As  As1  4  0.0000  0.0637  0.2500  1.0
  Se  Se2  8  0.1563  0.0043  0.5783  1.0
  Se  Se3  4  0.0000  0.4883  0.2500  1.0
]