data_[Er1Re3N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Re  1.9000  1.3500  0.7125
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7483]
_cell_length_b [5.7483]
_cell_length_c [6.1888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [ErRe3N8]
_chemical_formula_sum '[Er1 Re3 N8]'
_cell_volume [177.0993]
_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
[
  Er  Er0  1  0.0000  0.0000  0.5000  1
  Re  Re1  2  0.3333  0.6667  0.2838  1
  Re  Re2  1  0.0000  0.0000  0.0000  1
  N  N3  6  0.1556  0.3112  0.1956  1
  N  N4  2  0.3333  0.6667  0.5653  1
]