data_[Tl4Sn4Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3468]
_cell_length_b [4.3189]
_cell_length_c [7.0438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5657]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Sn2Se3]
_chemical_formula_sum '[Tl4 Sn4 Se6]'
_cell_volume [435.0643]
_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  4  0.1114  0.0000  0.4027  1.0
  Sn  Sn1  4  0.1297  0.5000  0.8767  1.0
  Se  Se2  4  0.2289  0.5000  0.2238  1.0
  Se  Se3  2  0.0000  0.0000  0.0000  1.0
]