data_[Li2Ca2Y2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.4628]
_cell_length_b [4.0775]
_cell_length_c [8.8496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiCaYSe3]
_chemical_formula_sum '[Li2 Ca2 Y2 Se6]'
_cell_volume [298.4168]
_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  0.0848  0.2500  0.5843  1.0
  Ca  Ca1  2  0.1834  0.2500  0.2322  1.0
  Y  Y2  2  0.3319  0.7500  0.8307  1.0
  Se  Se3  2  0.1032  0.2500  0.8701  1.0
  Se  Se4  2  0.2201  0.7500  0.5027  1.0
  Se  Se5  2  0.4281  0.7500  0.1673  1.0
]