data_[Tl2Cu2Sn2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  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 [9.2360]
_cell_length_b [4.0339]
_cell_length_c [9.2905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlCuSnSe3]
_chemical_formula_sum '[Tl2 Cu2 Sn2 Se6]'
_cell_volume [328.9660]
_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  0.1923  0.2500  0.2364  1.0
  Cu  Cu1  2  0.0697  0.2500  0.5718  1.0
  Sn  Sn2  2  0.3309  0.7500  0.8518  1.0
  Se  Se3  2  0.1247  0.2500  0.8561  1.0
  Se  Se4  2  0.2126  0.7500  0.5378  1.0
  Se  Se5  2  0.4586  0.7500  0.1641  1.0
]