data_[Li20Re4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Re  1.9000  1.3500  0.7125
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7703]
_cell_length_b [5.2637]
_cell_length_c [7.1394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7951]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li5ReN3]
_chemical_formula_sum '[Li20 Re4 N12]'
_cell_volume [380.8244]
_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  8  0.1774  0.3671  0.5786  1
  Li  Li1  8  0.1888  0.1092  0.0975  1
  Li  Li2  4  0.0000  0.3485  0.7500  1
  Re  Re3  4  0.0000  0.1589  0.2500  1
  N  N4  8  0.1529  0.3743  0.2824  1
  N  N5  4  0.0000  0.0000  0.0000  1
]