data_[Li8Sc4Re4N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  Re  1.9000  1.3500  0.7125
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [I2_12_12_1]
_cell_length_a [6.7817]
_cell_length_b [7.7308]
_cell_length_c [8.1334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [24]
_chemical_formula_structural [Li2ScReN4]
_chemical_formula_sum '[Li8 Sc4 Re4 N16]'
_cell_volume [426.4161]
_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  0.2500  0.6781  1
  Li  Li1  4  0.2500  0.4291  0.0000  1
  Sc  Sc2  4  0.0000  0.2500  0.3112  1
  Re  Re3  4  0.2500  0.0801  0.0000  1
  N  N4  8  0.0232  0.0503  0.4845  1
  N  N5  8  0.2412  0.2282  0.8250  1
]