data_[Tl6Ga2I8]
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 [Pmn2_1]
_cell_length_a [14.5561]
_cell_length_b [6.9827]
_cell_length_c [6.9809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tl3GaI4]
_chemical_formula_sum '[Tl6 Ga2 I8]'
_cell_volume [709.5399]
_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  0.2500  0.7500  0.4376  1.0
  Tl  Tl1  2  0.0000  0.2501  0.4372  1.0
  Ga  Ga2  2  0.0000  0.7663  0.9535  1.0
  I  I3  4  0.2415  0.7504  0.9374  1.0
  I  I4  2  0.0000  0.2186  0.9372  1.0
  I  I5  2  0.0000  0.7525  0.4067  1.0
]