data_[Na2Tl2S4]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6525]
_cell_length_b [6.1893]
_cell_length_c [6.6987]
_cell_angle_alpha [108.5191]
_cell_angle_beta [97.3582]
_cell_angle_gamma [92.8725]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaTlS2]
_chemical_formula_sum '[Na2 Tl2 S4]'
_cell_volume [219.3609]
_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  2  0.3177  0.7430  0.5101  1.0
  Tl  Tl1  2  0.2086  0.2774  0.9461  1.0
  S  S2  2  0.1662  0.2686  0.4236  1.0
  S  S3  2  0.2770  0.9737  0.2064  1.0
]