data_[Ti16Sn4Se32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.6810]
_cell_length_b [10.6810]
_cell_length_c [10.6810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ti4SnSe8]
_chemical_formula_sum '[Ti16 Sn4 Se32]'
_cell_volume [1218.5452]
_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  16  0.1449  0.1449  0.6449  1.0
  Sn  Sn1  4  0.2500  0.2500  0.2500  1.0
  Se  Se2  16  0.1085  0.1085  0.3915  1.0
  Se  Se3  16  0.1223  0.1223  0.8777  1.0
]