data_[La4Fe1]
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 [Pm-3m]
_cell_length_a [5.4726]
_cell_length_b [5.4726]
_cell_length_c [5.4726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [La4Fe]
_chemical_formula_sum '[La4 Fe1]'
_cell_volume [163.9019]
_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  3  0.0000  0.5000  0.5000  1
  La  La1  1  0.0000  0.0000  0.0000  1
  Fe  Fe2  1  0.5000  0.5000  0.5000  1
]