data_[Lu4Al4Fe4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  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 [11.9205]
_cell_length_b [3.8856]
_cell_length_c [4.9655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6217]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LuAlFe]
_chemical_formula_sum '[Lu4 Al4 Fe4]'
_cell_volume [223.5213]
_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
[
  Lu  Lu0  4  0.1267  0.0000  0.3193  1.0
  Al  Al1  4  0.0807  0.5000  0.7929  1.0
  Fe  Fe2  4  0.2192  0.0000  0.8874  1.0
]