data_[Tl4Ag4Ir4Se8S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8442]
_cell_length_b [13.9195]
_cell_length_c [10.1830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TlAgIrSe2S]
_chemical_formula_sum '[Tl4 Ag4 Ir4 Se8 S4]'
_cell_volume [544.8859]
_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
[
  Tl  Tl0  4  0.0000  0.2946  0.2500  1
  Ag  Ag1  4  0.0000  0.3701  0.7500  1
  Ir  Ir2  4  0.0000  0.0000  0.0000  1
  Se  Se3  8  0.0000  0.3844  0.5080  1
  S  S4  4  0.0000  0.0424  0.7500  1
]