data_[Li2Ti4Cu4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.5286]
_cell_length_b [7.5286]
_cell_length_c [2.7001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Li(TiCu)2]
_chemical_formula_sum '[Li2 Ti4 Cu4]'
_cell_volume [153.0388]
_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
[
  Li  Li0  2  0.0000  0.0000  0.0000  1
  Ti  Ti1  4  0.1675  0.6675  0.5000  1
  Cu  Cu2  4  0.1266  0.3734  0.0000  1
]