data_[La2Se1I1F2]
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
  I  2.6600  1.4000  1.2733
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.2350]
_cell_length_b [4.2350]
_cell_length_c [9.1508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [La2SeIF2]
_chemical_formula_sum '[La2 Se1 I1 F2]'
_cell_volume [142.1362]
_cell_formula_units_Z [1]
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  0.3333  0.6667  0.7111  1
  Se  Se1  1  0.0000  0.0000  0.5000  1
  I  I2  1  0.0000  0.0000  0.0000  1
  F  F3  2  0.3333  0.6667  0.2543  1
]