data_[Ti22Ga18Cu8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ga  1.8100  1.3000  0.7600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [12.5891]
_cell_length_b [20.2861]
_cell_length_c [2.8972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ti11Ga9Cu4]
_chemical_formula_sum '[Ti22 Ga18 Cu8]'
_cell_volume [739.8974]
_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
[
  Ti  Ti0  8  0.2194  0.1820  0.0000  1
  Ti  Ti1  4  0.0000  0.1691  0.0000  1
  Ti  Ti2  4  0.0000  0.3789  0.0000  1
  Ti  Ti3  4  0.2175  0.5000  0.0000  1
  Ti  Ti4  2  0.0000  0.0000  0.0000  1
  Ga  Ga5  8  0.1035  0.2743  0.5000  1
  Ga  Ga6  8  0.1325  0.0813  0.5000  1
  Ga  Ga7  2  0.0000  0.5000  0.5000  1
  Cu  Cu8  8  0.1649  0.3988  0.5000  1
]