data_[Li1Nd3B2O8]
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
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.1534]
_cell_length_b [5.1534]
_cell_length_c [6.5285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [LiNd3(BO4)2]
_chemical_formula_sum '[Li1 Nd3 B2 O8]'
_cell_volume [150.1519]
_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  0.5000  1.0
  Nd  Nd1  2  0.3333  0.6667  0.3472  1.0
  Nd  Nd2  1  0.0000  0.0000  0.0000  1.0
  B  B3  2  0.3333  0.6667  0.7846  1.0
  O  O4  6  0.1781  0.3563  0.6966  1.0
  O  O5  2  0.3333  0.6667  0.0071  1.0
]