data_[Ti4In4Cu4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.0954]
_cell_length_b [3.9198]
_cell_length_c [12.6114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TiInCu]
_chemical_formula_sum '[Ti4 In4 Cu4]'
_cell_volume [202.4538]
_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  2  0.0000  0.0000  0.4391  1.0
  Ti  Ti1  2  0.0000  0.0000  0.7753  1.0
  In  In2  2  0.0000  0.0000  0.1171  1.0
  In  In3  2  0.5000  0.0000  0.9350  1.0
  Cu  Cu4  2  0.5000  0.0000  0.2748  1.0
  Cu  Cu5  2  0.5000  0.0000  0.6167  1.0
]