data_[La2Ni2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ni  1.9100  1.3500  0.7400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.5526]
_cell_length_b [5.2301]
_cell_length_c [7.6626]
_cell_angle_alpha [79.8609]
_cell_angle_beta [81.1110]
_cell_angle_gamma [89.0137]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LaNiN3]
_chemical_formula_sum '[La2 Ni2 N6]'
_cell_volume [138.4601]
_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  2  0.3046  0.6510  0.7990  1.0
  Ni  Ni1  2  0.1976  0.8640  0.1353  1.0
  N  N2  2  0.0099  0.7940  0.3581  1.0
  N  N3  2  0.1848  0.2526  0.5019  1.0
  N  N4  2  0.2686  0.2434  0.0003  1.0
]