data_[Li4La8Er4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  La  1.1000  1.9500  1.1720
  Er  1.2400  1.7500  1.0300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1978]
_cell_length_b [17.3961]
_cell_length_c [12.5266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiLa2ErSe5]
_chemical_formula_sum '[Li4 La8 Er4 Se20]'
_cell_volume [914.7556]
_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  0.4831  0.4788  1.0
  La  La1  4  0.0000  0.1076  0.6852  1.0
  La  La2  4  0.0000  0.1260  0.2990  1.0
  Er  Er3  4  0.0000  0.1976  0.0039  1.0
  Se  Se4  4  0.0000  0.0478  0.0681  1.0
  Se  Se5  4  0.0000  0.2860  0.6595  1.0
  Se  Se6  4  0.0000  0.3079  0.3490  1.0
  Se  Se7  4  0.0000  0.3613  0.9986  1.0
  Se  Se8  4  0.0000  0.4993  0.7819  1.0
]