data_[La12Se12N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Se  2.5500  1.1500  1.0133
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.3627]
_cell_length_b [12.6184]
_cell_length_c [7.4779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8776]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3Se3N]
_chemical_formula_sum '[La12 Se12 N4]'
_cell_volume [774.9157]
_cell_formula_units_Z [4]
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  8  0.1934  0.3516  0.7247  1
  La  La1  4  0.1029  0.0000  0.8178  1
  Se  Se2  4  0.0000  0.1659  0.5000  1
  Se  Se3  4  0.0000  0.2420  0.0000  1
  Se  Se4  4  0.1077  0.5000  0.3475  1
  N  N5  4  0.1788  0.0000  0.1473  1
]