data_[Si2Sn2Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [4.0244]
_cell_length_b [15.2461]
_cell_length_c [18.8877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [SiSnTe3]
_chemical_formula_sum '[Si2 Sn2 Te6]'
_cell_volume [1158.8886]
_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
[
  Si  Si0  2  0.0000  0.5475  0.5000  1
  Sn  Sn1  2  0.0000  0.2439  0.5000  1
  Te  Te2  4  0.0180  0.6519  0.6032  1
  Te  Te3  2  0.0000  0.9399  0.5000  1
]