data_[Tl2Se2I2]
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 [Pm]
_cell_length_a [6.8065]
_cell_length_b [15.0000]
_cell_length_c [11.1633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4309]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TlSeI]
_chemical_formula_sum '[Tl2 Se2 I2]'
_cell_volume [1139.3825]
_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  0.4953  0.5000  0.6275  1
  Tl  Tl1  1  0.9837  0.5000  0.3489  1
  Se  Se2  1  0.2184  0.5000  0.9967  1
  Se  Se3  1  0.9088  0.5000  0.0503  1
  I  I4  1  0.4804  0.5000  0.3400  1
  I  I5  1  0.9993  0.5000  0.6366  1
]