data_[Ti2Co8Sn12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Co  1.8800  1.3500  0.7683
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.5906]
_cell_length_b [6.5906]
_cell_length_c [9.3532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ti(Co2Sn3)2]
_chemical_formula_sum '[Ti2 Co8 Sn12]'
_cell_volume [406.2606]
_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  2  0.0000  0.0000  0.5000  1
  Co  Co1  8  0.1772  0.1772  0.9315  1
  Sn  Sn2  8  0.1634  0.1634  0.2182  1
  Sn  Sn3  4  0.0000  0.5000  0.0000  1
]