data_[Na4Tl2As2S8]
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
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.2353]
_cell_length_b [6.9369]
_cell_length_c [6.2414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Na2TlAsS4]
_chemical_formula_sum '[Na4 Tl2 As2 S8]'
_cell_volume [443.1400]
_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
[
  Na  Na0  4  0.2487  0.7130  0.9603  1.0
  Tl  Tl1  2  0.0000  0.7549  0.4388  1.0
  As  As2  2  0.0000  0.1762  0.0191  1.0
  S  S3  4  0.1831  0.3128  0.9167  1.0
  S  S4  2  0.0000  0.1749  0.3725  1.0
  S  S5  2  0.0000  0.8715  0.9156  1.0
]