data_[Ti4Al4Cu4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6392]
_cell_length_b [3.0021]
_cell_length_c [7.0486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiAlCu]
_chemical_formula_sum '[Ti4 Al4 Cu4]'
_cell_volume [180.0830]
_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
[
  Ti  Ti0  4  0.1066  0.0000  0.3377  1
  Al  Al1  4  0.1394  0.5000  0.6973  1
  Cu  Cu2  4  0.1332  0.5000  0.0412  1
]