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 [Cm]
_cell_length_a [10.0678]
_cell_length_b [3.9586]
_cell_length_c [5.9505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiZnSn]
_chemical_formula_sum '[Ti4 Zn4 Sn4]'
_cell_volume [220.8458]
_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  2  0.1648  0.5000  0.1544  1.0
  Ti  Ti1  2  0.3499  0.0000  0.4903  1.0
  Zn  Zn2  2  0.3305  0.0000  0.0119  1.0
  Zn  Zn3  2  0.4853  0.5000  0.3086  1.0
  Sn  Sn4  2  0.0005  0.0000  0.8407  1.0
  Sn  Sn5  2  0.1757  0.5000  0.6380  1.0
]