data_Tl5Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69
_cell_length_b   8.69
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl5Se4
_chemical_formula_sum   'Tl10 Se8'
_cell_volume   529.37
_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  Tl8  1  0.24  0.61  0.08  1.0
  Tl  Tl9  1  0.21  0.0  0.08  1.0
  Tl  Tl10  1  0.9  0.91  0.08  1.0
  Tl  Tl11  1  0.1  0.91  0.03  1.0
  Tl  Tl12  1  0.48  0.0  0.03  1.0
  Tl  Tl13  1  0.76  0.61  0.03  1.0
  Tl  Tl14  1  0.0  0.01  0.05  1.0
  Tl  Tl15  1  0.34  0.51  0.0  1.0
  Tl  Tl16  1  0.34  0.51  0.05  1.0
  Tl  Tl17  1  0.0  0.01  0.0  1.0
  Se  Se0  1  0.0  0.0  0.05  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.77  0.07  0.08  1.0
  Se  Se3  1  0.14  0.0  0.08  1.0
  Se  Se4  1  0.43  0.45  0.08  1.0
  Se  Se5  1  0.57  0.45  0.03  1.0
  Se  Se6  1  0.55  0.0  0.03  1.0
  Se  Se7  1  0.23  0.07  0.03  1.0

data_Tl5Se4
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.1
_cell_length_b   8.69
_cell_length_c   8.69
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl5Se4
_chemical_formula_sum   'Tl10 Se8'
_cell_volume   529.37
_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  1  -0.0  0.0  0.01  1.0
  Tl  Tl1  1  0.0  0.34  0.51  1.0
  Tl  Tl2  1  0.03  0.1  0.91  1.0
  Tl  Tl3  1  0.03  0.48  0.0  1.0
  Tl  Tl4  1  0.03  0.76  0.61  1.0
  Tl  Tl5  1  0.05  0.0  0.01  1.0
  Tl  Tl6  1  0.05  0.34  0.51  1.0
  Tl  Tl7  1  0.08  0.21  0.0  1.0
  Tl  Tl8  1  0.08  0.24  0.61  1.0
  Tl  Tl9  1  0.08  0.9  0.91  1.0
  Se  Se10  1  0.0  0.0  0.0  1.0
  Se  Se11  1  0.03  0.23  0.07  1.0
  Se  Se12  1  0.03  0.55  0.0  1.0
  Se  Se13  1  0.03  0.57  0.45  1.0
  Se  Se14  1  0.05  0.0  0.0  1.0
  Se  Se15  1  0.08  0.14  0.0  1.0
  Se  Se16  1  0.08  0.43  0.45  1.0
  Se  Se17  1  0.08  0.77  0.07  1.0

Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Se Se Se Se Se Se Se Se