data_[Ti16Cu2Sn4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.2647]
_cell_length_b [4.6686]
_cell_length_c [5.3702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8CuSn2]
_chemical_formula_sum '[Ti16 Cu2 Sn4]'
_cell_volume [382.6283]
_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  0.0456  0.0000  0.2786  1.0
  Ti  Ti1  4  0.0816  0.5000  0.5761  1.0
  Ti  Ti2  4  0.1621  0.5000  0.1255  1.0
  Ti  Ti3  4  0.2340  0.0000  0.3439  1.0
  Cu  Cu4  2  0.0000  0.5000  0.0000  1.0
  Sn  Sn5  4  0.1500  0.0000  0.8156  1.0
]