data_[Li2Sc2Fe2Se6]
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
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6572]
_cell_length_b [3.7921]
_cell_length_c [9.2982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiScFeSe3]
_chemical_formula_sum '[Li2 Sc2 Fe2 Se6]'
_cell_volume [261.9418]
_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  0.3222  0.7500  0.8433  1
  Sc  Sc1  2  0.1658  0.2500  0.1523  1
  Fe  Fe2  2  0.4314  0.7500  0.4123  1
  Se  Se3  2  0.0816  0.2500  0.8493  1
  Se  Se4  2  0.2488  0.2500  0.4613  1
  Se  Se5  2  0.4207  0.7500  0.1503  1
]