data_[La1Fe3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.0090]
_cell_length_b [3.0090]
_cell_length_c [8.5657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [LaFe3]
_chemical_formula_sum '[La1 Fe3]'
_cell_volume [67.1653]
_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  1  0.6667  0.3333  0.5000  1
  Fe  Fe1  2  0.0000  0.0000  0.1994  1
  Fe  Fe2  1  0.6667  0.3333  0.0000  1
]