data_[Tl8In4Ga4I20]
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 [Cmc2_1]
_cell_length_a [5.1435]
_cell_length_b [21.3868]
_cell_length_c [14.1957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl2InGaI5]
_chemical_formula_sum '[Tl8 In4 Ga4 I20]'
_cell_volume [1561.5668]
_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  0.1278  0.6863  1.0
  Tl  Tl1  4  0.0000  0.1288  0.3369  1.0
  In  In2  4  0.0000  0.2015  0.0408  1.0
  Ga  Ga3  4  0.0000  0.4577  0.4269  1.0
  I  I4  4  0.0000  0.0239  0.9978  1.0
  I  I5  4  0.0000  0.2881  0.6995  1.0
  I  I6  4  0.0000  0.3345  0.3654  1.0
  I  I7  4  0.0000  0.3541  0.0140  1.0
  I  I8  4  0.0000  0.4844  0.7565  1.0
]