data_[Ba2Li2Sc2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [P2_1/m]
_cell_length_a [8.5498]
_cell_length_b [4.1539]
_cell_length_c [9.2468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaLiScSe3]
_chemical_formula_sum '[Ba2 Li2 Sc2 Se6]'
_cell_volume [313.4421]
_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
[
  Ba  Ba0  2  0.2090  0.2500  0.2513  1.0
  Li  Li1  2  0.0886  0.2500  0.5952  1.0
  Sc  Sc2  2  0.3251  0.7500  0.8474  1.0
  Se  Se3  2  0.1171  0.2500  0.8705  1.0
  Se  Se4  2  0.2252  0.7500  0.5386  1.0
  Se  Se5  2  0.4596  0.7500  0.1546  1.0
]