data_[Na4Li4Sc8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9427]
_cell_length_b [12.9900]
_cell_length_c [13.9970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaLi(ScSe2)2]
_chemical_formula_sum '[Na4 Li4 Sc8 Se16]'
_cell_volume [716.8710]
_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
[
  Na  Na0  4  0.0000  0.1135  0.7500  1.0
  Li  Li1  4  0.0000  0.1611  0.2500  1.0
  Sc  Sc2  8  0.0000  0.3668  0.5647  1.0
  Se  Se3  8  0.0000  0.2687  0.1080  1.0
  Se  Se4  4  0.0000  0.0000  0.0000  1.0
  Se  Se5  4  0.0000  0.4447  0.7500  1.0
]