data_[Li6Nd4Er2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Nd  1.1400  1.8500  1.2765
  Er  1.2400  1.7500  1.0300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1849]
_cell_length_b [12.4520]
_cell_length_c [6.9373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Nd2ErSe6]
_chemical_formula_sum '[Li6 Nd4 Er2 Se12]'
_cell_volume [582.8316]
_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  4  0.0000  0.1622  0.5000  1.0
  Li  Li1  2  0.0000  0.5000  0.5000  1.0
  Nd  Nd2  4  0.0000  0.3329  0.0000  1.0
  Er  Er3  2  0.0000  0.0000  0.0000  1.0
  Se  Se4  8  0.2470  0.1615  0.2573  1.0
  Se  Se5  4  0.2386  0.0000  0.7448  1.0
]