data_[Li2Sc2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [C2/m]
_cell_length_a [7.2219]
_cell_length_b [7.0754]
_cell_length_c [3.5947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiScSe2]
_chemical_formula_sum '[Li2 Sc2 Se4]'
_cell_volume [168.8124]
_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  2  0.0000  0.0000  0.5000  1
  Sc  Sc1  2  0.0000  0.5000  0.5000  1
  Se  Se2  4  0.2500  0.2500  0.0000  1
]