data_[Tl12Se6I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.8877]
_cell_length_b [4.5988]
_cell_length_c [13.4907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl6Se3I]
_chemical_formula_sum '[Tl12 Se6 I2]'
_cell_volume [723.0915]
_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  2  0.0976  0.7500  0.9115  1
  Tl  Tl1  2  0.1516  0.2500  0.4606  1
  Tl  Tl2  2  0.2215  0.7500  0.2277  1
  Tl  Tl3  2  0.3105  0.7500  0.7585  1
  Tl  Tl4  2  0.3847  0.2500  0.0290  1
  Tl  Tl5  2  0.4939  0.2500  0.6118  1
  Se  Se6  2  0.1510  0.2500  0.0790  1
  Se  Se7  2  0.3329  0.7500  0.5339  1
  Se  Se8  2  0.4892  0.7500  0.1652  1
  I  I9  2  0.0652  0.2500  0.6851  1
]