data_[Ti4Zn4Sn4]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8463]
_cell_length_b [4.0491]
_cell_length_c [5.7835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1805]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiZnSn]
_chemical_formula_sum '[Ti4 Zn4 Sn4]'
_cell_volume [217.7804]
_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  0.1522  0.5000  0.3229  1.0
  Zn  Zn1  2  0.0000  0.0000  0.0000  1.0
  Zn  Zn2  2  0.0000  0.0000  0.5000  1.0
  Sn  Sn3  4  0.1654  0.5000  0.8159  1.0
]