data_[Na4Tl8Se8S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [13.3111]
_cell_length_b [7.9223]
_cell_length_c [7.6541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NaTl2Se2S]
_chemical_formula_sum '[Na4 Tl8 Se8 S4]'
_cell_volume [807.1526]
_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  0.1594  0.8270  1
  Tl  Tl1  8  0.1603  0.3236  0.3048  1
  Se  Se2  8  0.1722  0.3473  0.6728  1
  S  S3  4  0.0000  0.1666  0.1911  1
]