data_[La4Al4Fe4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8337]
_cell_length_b [4.3296]
_cell_length_c [5.0892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5904]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaAlFe]
_chemical_formula_sum '[La4 Al4 Fe4]'
_cell_volume [252.3356]
_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  0.1241  0.0000  0.3255  1.0
  Al  Al1  4  0.0879  0.5000  0.8125  1.0
  Fe  Fe2  4  0.2051  0.0000  0.9007  1.0
]