data_[Tl12Ga4I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  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 [13.7272]
_cell_length_b [17.0892]
_cell_length_c [8.3814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl3GaI6]
_chemical_formula_sum '[Tl12 Ga4 I24]'
_cell_volume [1966.1743]
_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  8  0.1984  0.0895  0.5262  1
  Tl  Tl1  4  0.0000  0.4225  0.6344  1
  Ga  Ga2  4  0.0000  0.1946  0.9404  1
  I  I3  8  0.1534  0.2613  0.8189  1
  I  I4  8  0.1651  0.4596  0.3312  1
  I  I5  4  0.0000  0.0495  0.8410  1
  I  I6  4  0.0000  0.2013  0.2463  1
]