data_[Li2Y2Sc2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Y  1.2200  1.8000  1.0400
  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 [8.0298]
_cell_length_b [3.8904]
_cell_length_c [8.6428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiYScSe3]
_chemical_formula_sum '[Li2 Y2 Sc2 Se6]'
_cell_volume [261.8511]
_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  0.0909  0.2500  0.5888  1.0
  Y  Y1  2  0.1934  0.2500  0.2317  1.0
  Sc  Sc2  2  0.3363  0.7500  0.8415  1.0
  Se  Se3  2  0.0970  0.2500  0.8744  1.0
  Se  Se4  2  0.2350  0.7500  0.5024  1.0
  Se  Se5  2  0.4339  0.7500  0.1692  1.0
]