data_[Tl4In6Ga2I12]
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
  Ga  1.8100  1.3000  0.7600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.6164]
_cell_length_b [4.9555]
_cell_length_c [9.9379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2In3GaI6]
_chemical_formula_sum '[Tl4 In6 Ga2 I12]'
_cell_volume [1036.6822]
_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  4  0.1649  0.0000  0.3298  1.0
  In  In1  4  0.1673  0.0000  0.8346  1.0
  In  In2  2  0.0000  0.5000  0.5000  1.0
  Ga  Ga3  2  0.0000  0.5000  0.0000  1.0
  I  I4  4  0.0026  0.0000  0.7626  1.0
  I  I5  4  0.1598  0.5000  0.0761  1.0
  I  I6  4  0.1653  0.5000  0.5843  1.0
]