data_[Tl6Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.5161]
_cell_length_b [4.5267]
_cell_length_c [10.1678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8397]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl3Se2]
_chemical_formula_sum '[Tl6 Se4]'
_cell_volume [345.8982]
_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  0.1094  0.2500  0.8530  1.0
  Tl  Tl1  2  0.2168  0.2500  0.4479  1.0
  Tl  Tl2  2  0.4631  0.2500  0.1775  1.0
  Se  Se3  2  0.1720  0.7500  0.6328  1.0
  Se  Se4  2  0.2685  0.7500  0.0460  1.0
]