data_[Ti6Zn6Cu4]
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 [Immm]
_cell_length_a [3.9143]
_cell_length_b [4.0270]
_cell_length_c [14.8957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ti3Zn3Cu2]
_chemical_formula_sum '[Ti6 Zn6 Cu4]'
_cell_volume [234.7980]
_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  4  0.0000  0.0000  0.1338  1.0
  Ti  Ti1  2  0.0000  0.5000  0.0000  1.0
  Zn  Zn2  4  0.0000  0.0000  0.3639  1.0
  Zn  Zn3  2  0.0000  0.5000  0.5000  1.0
  Cu  Cu4  4  0.0000  0.5000  0.2473  1.0
]