data_[Ti4Zn12Cu2]
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 [6.3988]
_cell_length_b [10.5683]
_cell_length_c [4.0373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ti2Zn6Cu]
_chemical_formula_sum '[Ti4 Zn12 Cu2]'
_cell_volume [273.0190]
_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  0.2147  0.5000  1
  Zn  Zn1  8  0.1948  0.3592  0.0000  1
  Zn  Zn2  4  0.2290  0.5000  0.5000  1
  Cu  Cu3  2  0.0000  0.0000  0.0000  1
]