data_[Tl2Sn2Te6]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2828]
_cell_length_b [6.1840]
_cell_length_c [9.0047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9186]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlSnTe3]
_chemical_formula_sum '[Tl2 Sn2 Te6]'
_cell_volume [389.9888]
_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  0.0393  0.7500  0.8506  1.0
  Sn  Sn1  2  0.4121  0.7500  0.3165  1.0
  Te  Te2  2  0.0038  0.2500  0.7893  1.0
  Te  Te3  2  0.4747  0.2500  0.3395  1.0
  Te  Te4  2  0.4939  0.2500  0.9932  1.0
]