data_[Li2Al1Cu1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [2.6539]
_cell_length_b [4.4897]
_cell_length_c [4.6553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9238]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2AlCu]
_chemical_formula_sum '[Li2 Al1 Cu1]'
_cell_volume [54.9388]
_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
[
  Li  Li0  2  0.2124  0.0000  0.2551  1.0
  Al  Al1  1  0.5000  0.5000  0.0000  1.0
  Cu  Cu2  1  0.0000  0.5000  0.5000  1.0
]