data_[La6Al8Cu2]
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 [Pmmn]
_cell_length_a [5.7720]
_cell_length_b [11.3810]
_cell_length_c [6.0491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [La3Al4Cu]
_chemical_formula_sum '[La6 Al8 Cu2]'
_cell_volume [397.3705]
_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  4  0.0000  0.2532  0.1820  1
  La  La1  2  0.0000  0.0000  0.5446  1
  Al  Al2  4  0.0000  0.3714  0.6692  1
  Al  Al3  4  0.2434  0.0000  0.0297  1
  Cu  Cu4  2  0.0000  0.5000  0.3198  1
]