data_[Cs2Sn4Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.2973]
_cell_length_b [13.2721]
_cell_length_c [8.6334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CsSn2Te3]
_chemical_formula_sum '[Cs2 Sn4 Te6]'
_cell_volume [492.3939]
_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
[
  Cs  Cs0  2  0.0000  0.1391  0.5097  1.0
  Sn  Sn1  2  0.0000  0.2316  0.0054  1.0
  Sn  Sn2  2  0.5000  0.4984  0.5439  1.0
  Te  Te3  2  0.0000  0.3989  0.2315  1.0
  Te  Te4  2  0.5000  0.0985  0.1344  1.0
  Te  Te5  2  0.5000  0.3195  0.7765  1.0
]