data_[Tl2Ga2I6]
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 [P1]
_cell_length_a [5.2229]
_cell_length_b [8.6520]
_cell_length_c [11.0451]
_cell_angle_alpha [69.0002]
_cell_angle_beta [87.4236]
_cell_angle_gamma [89.1952]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlGaI3]
_chemical_formula_sum '[Tl2 Ga2 I6]'
_cell_volume [465.4892]
_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  1  0.0624  0.6053  0.2577  1.0
  Tl  Tl1  1  0.4849  0.0832  0.8042  1.0
  Ga  Ga2  1  0.0641  0.1380  0.2436  1.0
  Ga  Ga3  1  0.2860  0.7399  0.6030  1.0
  I  I4  1  0.0331  0.0150  0.5764  1.0
  I  I5  1  0.0474  0.4717  0.6145  1.0
  I  I6  1  0.5052  0.6650  0.8208  1.0
  I  I7  1  0.5391  0.8270  0.3757  1.0
  I  I8  1  0.5726  0.3728  0.2085  1.0
  I  I9  1  0.9818  0.9931  0.0173  1.0
]