data_[Nd4Ta2Re2N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ta  1.5000  1.4500  0.8200
  Re  1.9000  1.3500  0.7125
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6318]
_cell_length_b [5.6778]
_cell_length_c [9.7336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1309]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd2TaReN6]
_chemical_formula_sum '[Nd4 Ta2 Re2 N12]'
_cell_volume [254.5507]
_cell_formula_units_Z [2]
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
[
  Nd  Nd0  4  0.2434  0.0391  0.2496  1.0
  Ta  Ta1  2  0.5000  0.0000  0.0000  1.0
  Re  Re2  2  0.0000  0.0000  0.5000  1.0
  N  N3  4  0.1723  0.2178  0.9616  1.0
  N  N4  4  0.2402  0.7098  0.9622  1.0
  N  N5  4  0.3166  0.0119  0.7444  1.0
]