data_[La2Al6Cu2]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.3099]
_cell_length_b [4.3099]
_cell_length_c [10.7161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [LaAl3Cu]
_chemical_formula_sum '[La2 Al6 Cu2]'
_cell_volume [199.0537]
_cell_formula_units_Z [2]
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  0.0000  0.0000  0.9975  1.0
  Al  Al1  4  0.0000  0.5000  0.2465  1.0
  Al  Al2  2  0.0000  0.0000  0.4028  1.0
  Cu  Cu3  2  0.0000  0.0000  0.6307  1.0
]