data_[Tl2Cd2Sn2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.8800]
_cell_length_b [4.1739]
_cell_length_c [9.9570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlCdSnSe3]
_chemical_formula_sum '[Tl2 Cd2 Sn2 Se6]'
_cell_volume [358.7336]
_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  0.2063  0.2500  0.2391  1.0
  Cd  Cd1  2  0.0851  0.2500  0.6131  1.0
  Sn  Sn2  2  0.3323  0.7500  0.8794  1.0
  Se  Se3  2  0.1106  0.2500  0.8854  1.0
  Se  Se4  2  0.2272  0.7500  0.5268  1.0
  Se  Se5  2  0.4540  0.7500  0.1605  1.0
]