data_[Ti4Cu16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [4.5023]
_cell_length_b [4.3255]
_cell_length_c [12.8843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiCu4]
_chemical_formula_sum '[Ti4 Cu16]'
_cell_volume [250.9143]
_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  0.1530  0.2500  0.9032  1
  Cu  Cu1  4  0.1524  0.2500  0.7005  1
  Cu  Cu2  4  0.1596  0.2500  0.4970  1
  Cu  Cu3  4  0.1727  0.2500  0.2986  1
  Cu  Cu4  4  0.1769  0.2500  0.1045  1
]