data_[La2Nb2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Nb  1.6000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.7717]
_cell_length_b [6.2774]
_cell_length_c [6.5972]
_cell_angle_alpha [105.7186]
_cell_angle_beta [97.8606]
_cell_angle_gamma [90.8610]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaNbN3]
_chemical_formula_sum '[La2 Nb2 N6]'
_cell_volume [148.7198]
_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
[
  La  La0  1  0.5511  0.8042  0.2381  1.0
  La  La1  1  0.6555  0.2761  0.7205  1.0
  Nb  Nb2  1  0.0535  0.3053  0.2761  1.0
  Nb  Nb3  1  0.1606  0.8009  0.7458  1.0
  N  N4  1  0.0083  0.5129  0.1130  1.0
  N  N5  1  0.1080  0.9701  0.5463  1.0
  N  N6  1  0.1281  0.4796  0.6054  1.0
  N  N7  1  0.5591  0.2119  0.3242  1.0
  N  N8  1  0.6819  0.8836  0.8794  1.0
  N  N9  1  0.9789  0.9803  0.0326  1.0
]