data_[Tl4Cu2Sn2Se8]
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 [I-4]
_cell_length_a [7.5315]
_cell_length_b [7.5315]
_cell_length_c [8.2194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Tl2CuSnSe4]
_chemical_formula_sum '[Tl4 Cu2 Sn2 Se8]'
_cell_volume [466.2363]
_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  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  2  0.0000  0.5000  0.2500  1.0
  Cu  Cu2  2  0.0000  0.0000  0.5000  1.0
  Sn  Sn3  2  0.0000  0.5000  0.7500  1.0
  Se  Se4  8  0.1671  0.2561  0.5876  1.0
]