data_[Tl2In4Cu2I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.4478]
_cell_length_b [8.0852]
_cell_length_c [9.3772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3828]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlIn2CuI8]
_chemical_formula_sum '[Tl2 In4 Cu2 I16]'
_cell_volume [1090.5826]
_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
[
  Tl  Tl0  2  0.0000  0.5000  0.5000  1.0
  In  In1  4  0.1818  0.5000  0.1512  1.0
  Cu  Cu2  2  0.0000  0.0000  0.0000  1.0
  I  I3  8  0.0871  0.2335  0.2218  1.0
  I  I4  4  0.1353  0.0000  0.6547  1.0
  I  I5  4  0.1837  0.5000  0.8604  1.0
]