data_[Ti12Zn10Cu2]
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 [Cmmm]
_cell_length_a [4.4309]
_cell_length_b [13.3060]
_cell_length_c [6.2850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ti6Zn5Cu]
_chemical_formula_sum '[Ti12 Zn10 Cu2]'
_cell_volume [370.5457]
_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  0.0000  0.1649  0.2477  1
  Ti  Ti1  4  0.0000  0.5000  0.2469  1
  Zn  Zn2  4  0.0000  0.3320  0.5000  1
  Zn  Zn3  4  0.0000  0.3332  0.0000  1
  Zn  Zn4  2  0.0000  0.0000  0.5000  1
  Cu  Cu5  2  0.0000  0.0000  0.0000  1
]