data_[Li4Y4Er4Se12]
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
  Er  1.2400  1.7500  1.0300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.7279]
_cell_length_b [17.0533]
_cell_length_c [5.7359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiYErSe3]
_chemical_formula_sum '[Li4 Y4 Er4 Se12]'
_cell_volume [560.2762]
_cell_formula_units_Z [4]
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  4  0.0000  0.2508  0.2500  1.0
  Y  Y1  4  0.0000  0.0883  0.7500  1.0
  Er  Er2  4  0.0000  0.4106  0.7500  1.0
  Se  Se3  4  0.0000  0.0831  0.2500  1.0
  Se  Se4  4  0.0000  0.2506  0.7500  1.0
  Se  Se5  4  0.0000  0.4171  0.2500  1.0
]