data_[Tl3In2I1]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.7214]
_cell_length_b [5.7924]
_cell_length_c [21.0953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.4685]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl3In2I]
_chemical_formula_sum '[Tl3 In2 I1]'
_cell_volume [454.7146]
_cell_formula_units_Z [1]
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  0.3615  0.6451  0.4991  1
  Tl  Tl1  1  0.3727  0.9959  0.3547  1
  Tl  Tl2  1  0.8398  0.8242  0.6437  1
  In  In3  1  0.3387  0.3339  0.6343  1
  In  In4  1  0.8739  0.4986  0.3670  1
  I  I5  1  0.8633  0.1440  0.5012  1
]