data_[Tl1Ag2Ir1Cl8]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4248]
_cell_length_b [6.5495]
_cell_length_c [7.8058]
_cell_angle_alpha [86.0205]
_cell_angle_beta [87.4894]
_cell_angle_gamma [78.7020]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlAg2IrCl8]
_chemical_formula_sum '[Tl1 Ag2 Ir1 Cl8]'
_cell_volume [321.1670]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1.0
  Ag  Ag1  2  0.4782  0.4223  0.7617  1.0
  Ir  Ir2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  2  0.2056  0.1099  0.2033  1.0
  Cl  Cl4  2  0.2083  0.1181  0.7725  1.0
  Cl  Cl5  2  0.2337  0.6676  0.0078  1.0
  Cl  Cl6  2  0.2487  0.6313  0.5138  1.0
]