data_[La12Cu2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Cu  1.9000  1.3500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.4973]
_cell_length_b [3.7051]
_cell_length_c [12.6172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La6CuN3]
_chemical_formula_sum '[La12 Cu2 N6]'
_cell_volume [498.9716]
_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  0.0504  0.2500  0.7728  1.0
  La  La1  2  0.1404  0.7500  0.0809  1.0
  La  La2  2  0.1936  0.7500  0.5855  1.0
  La  La3  2  0.3423  0.7500  0.8922  1.0
  La  La4  2  0.3589  0.2500  0.4241  1.0
  La  La5  2  0.4680  0.2500  0.7233  1.0
  Cu  Cu6  2  0.3584  0.2500  0.0849  1.0
  N  N7  2  0.0032  0.7500  0.8876  1.0
  N  N8  2  0.2466  0.2500  0.7325  1.0
  N  N9  2  0.4105  0.7500  0.5631  1.0
]