data_[Tl2Sn2As2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.0179]
_cell_length_b [4.0808]
_cell_length_c [10.1123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6274]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlSnAsSe3]
_chemical_formula_sum '[Tl2 Sn2 As2 Se6]'
_cell_volume [329.7908]
_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  0.4149  0.2500  0.3389  1.0
  Sn  Sn1  2  0.2486  0.7500  0.9888  1.0
  As  As2  2  0.0651  0.2500  0.6602  1.0
  Se  Se3  2  0.0499  0.2500  0.1890  1.0
  Se  Se4  2  0.1946  0.7500  0.5104  1.0
  Se  Se5  2  0.3770  0.2500  0.8358  1.0
]