data_[Li6As2Se8]
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 [Pmn2_1]
_cell_length_a [8.3314]
_cell_length_b [7.0824]
_cell_length_c [6.6971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li3AsSe4]
_chemical_formula_sum '[Li6 As2 Se8]'
_cell_volume [395.1679]
_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  4  0.2417  0.6862  0.9981  1.0
  Li  Li1  2  0.0000  0.8538  0.5147  1.0
  As  As2  2  0.0000  0.1816  0.0013  1.0
  Se  Se3  4  0.2322  0.3390  0.1158  1.0
  Se  Se4  2  0.0000  0.1935  0.6481  1.0
  Se  Se5  2  0.0000  0.8695  0.1233  1.0
]