data_[Na4Te8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [7.5252]
_cell_length_b [16.8153]
_cell_length_c [8.8494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Na(TeS2)2]
_chemical_formula_sum '[Na4 Te8 S16]'
_cell_volume [1119.7954]
_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
[
  Na  Na0  4  0.0000  0.5000  0.2500  1.0
  Te  Te1  8  0.0020  0.2680  0.5000  1.0
  S  S2  8  0.0578  0.5971  0.5000  1.0
  S  S3  8  0.2500  0.2500  0.3066  1.0
]