data_[La8Se4N4F4]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7730]
_cell_length_b [4.0922]
_cell_length_c [9.9626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.6382]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2SeNF]
_chemical_formula_sum '[La8 Se4 N4 F4]'
_cell_volume [450.5658]
_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  4  0.0671  0.5000  0.3279  1.0
  La  La1  4  0.1582  0.0000  0.0818  1.0
  Se  Se2  4  0.1864  0.0000  0.6333  1.0
  N  N3  4  0.0404  0.0000  0.1813  1.0
  F  F4  4  0.1531  0.5000  0.9278  1.0
]