data_[Li1Nd2Er1]
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
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.5411]
_cell_length_b [3.5411]
_cell_length_c [11.8890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [LiNd2Er]
_chemical_formula_sum '[Li1 Nd2 Er1]'
_cell_volume [129.1055]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5239  1
  Nd  Nd1  1  0.0000  0.0000  0.2487  1
  Nd  Nd2  1  0.6667  0.3333  0.7642  1
  Er  Er3  1  0.3333  0.6667  0.0083  1
]