data_Tl3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   6.79
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Se
_chemical_formula_sum   'Tl6 Se2'
_cell_volume   239.25
_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  Tl2  1  0.77  0.0  0.3  1.0
  Tl  Tl3  1  0.0  0.39  0.07  1.0
  Tl  Tl4  1  0.0  0.73  0.07  1.0
  Tl  Tl5  1  0.0  0.06  0.07  1.0
  Tl  Tl6  1  0.77  0.12  0.3  1.0
  Tl  Tl7  1  0.77  0.66  0.3  1.0
  Se  Se0  1  0.0  0.0  0.94  1.0
  Se  Se1  1  0.77  0.39  0.42  1.0

data_Tl3Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.54
_cell_length_b   6.36
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Se
_chemical_formula_sum   'Tl6 Se2'
_cell_volume   239.25
_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  0.93  0.61  1.0
  Tl  Tl1  1  0.0  0.93  0.27  1.0
  Tl  Tl2  1  0.0  0.93  0.94  1.0
  Tl  Tl3  1  0.23  0.7  0.0  1.0
  Tl  Tl4  1  0.23  0.7  0.34  1.0
  Tl  Tl5  1  0.23  0.7  0.88  1.0
  Se  Se6  1  0.0  0.06  0.0  1.0
  Se  Se7  1  0.23  0.58  0.61  1.0

Tl Tl Tl Tl Tl Tl Se Se