data_[Ti4Zn16Cu4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Zn  1.6500  1.3500  0.8800
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.5749]
_cell_length_b [11.8840]
_cell_length_c [4.9174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0889]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TiZn4Cu]
_chemical_formula_sum '[Ti4 Zn16 Cu4]'
_cell_volume [356.0189]
_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  0.0000  0.4298  0.2500  1
  Zn  Zn1  8  0.1104  0.1882  0.5457  1
  Zn  Zn2  8  0.2089  0.3700  0.8660  1
  Cu  Cu3  4  0.0000  0.0044  0.7500  1
]