data_[La16Se12N8]
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/c]
_cell_length_a [13.4071]
_cell_length_b [10.3698]
_cell_length_c [6.6345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1522]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La4Se3N2]
_chemical_formula_sum '[La16 Se12 N8]'
_cell_volume [922.3855]
_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  0.1266  0.3180  0.0293  1.0
  La  La1  8  0.1648  0.0774  0.5759  1.0
  Se  Se2  8  0.1169  0.3686  0.5347  1.0
  Se  Se3  4  0.0000  0.0974  0.2500  1.0
  N  N4  8  0.2057  0.1255  0.9165  1.0
]