data_[Tl8Se4]
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 [Pm]
_cell_length_a [19.1149]
_cell_length_b [7.7951]
_cell_length_c [19.1149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Tl2Se]
_chemical_formula_sum '[Tl8 Se4]'
_cell_volume [2466.5929]
_cell_formula_units_Z [4]
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  0.1186  0.2237  0.5153  1
  Tl  Tl1  2  0.8518  0.2269  0.2531  1
  Tl  Tl2  2  0.9866  0.2454  0.6940  1
  Tl  Tl3  1  0.0174  0.5000  0.3583  1
  Tl  Tl4  1  0.9353  0.0000  0.5240  1
  Se  Se5  2  0.1256  0.1537  0.6761  1
  Se  Se6  2  0.9411  0.2575  0.4204  1
]