data_[Ce4Re4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Re  1.9000  1.3500  0.7125
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.5834]
_cell_length_b [7.8450]
_cell_length_c [5.6281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CeReN3]
_chemical_formula_sum '[Ce4 Re4 N12]'
_cell_volume [246.5206]
_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
[
  Ce  Ce0  4  0.0000  0.2500  0.5027  1
  Re  Re1  4  0.0000  0.0000  0.0000  1
  N  N2  8  0.2500  0.0281  0.7500  1
  N  N3  4  0.0000  0.2500  0.0533  1
]