data_[Nd2V2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  V  1.6300  1.3500  0.7775
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.5791]
_cell_length_b [6.0138]
_cell_length_c [6.3082]
_cell_angle_alpha [107.9844]
_cell_angle_beta [96.3133]
_cell_angle_gamma [90.8851]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NdVN3]
_chemical_formula_sum '[Nd2 V2 N6]'
_cell_volume [128.1825]
_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  1  0.5512  0.7947  0.2697  1.0
  Nd  Nd1  1  0.6209  0.3393  0.7276  1.0
  V  V2  1  0.0779  0.2902  0.2502  1.0
  V  V3  1  0.1465  0.8178  0.7522  1.0
  N  N4  1  0.0682  0.4684  0.0781  1.0
  N  N5  1  0.1033  0.5210  0.5649  1.0
  N  N6  1  0.1118  0.0018  0.5851  1.0
  N  N7  1  0.5557  0.2204  0.3106  1.0
  N  N8  1  0.6756  0.8267  0.8899  1.0
  N  N9  1  0.9741  0.9445  0.0531  1.0
]