data_[Tl6Ga2I12]
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 [P2_1/c]
_cell_length_a [8.0899]
_cell_length_b [8.9582]
_cell_length_c [13.6568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl3GaI6]
_chemical_formula_sum '[Tl6 Ga2 I12]'
_cell_volume [844.7532]
_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  0.3068  0.5865  0.2657  1.0
  Tl  Tl1  2  0.5000  0.0000  0.5000  1.0
  Ga  Ga2  2  0.0000  0.0000  0.0000  1.0
  I  I3  4  0.0957  0.5554  0.7262  1.0
  I  I4  4  0.2289  0.2308  0.5736  1.0
  I  I5  4  0.3304  0.6665  0.5395  1.0
]