data_Li2TlSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   134.9
_cell_angle_beta   114.79
_cell_angle_gamma   82.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TlSe
_chemical_formula_sum   'Li2 Tl1 Se1'
_cell_volume   88.35
_cell_formula_units_Z   1
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
  Li  Li0  1  0.0  0.81  0.34  1.0
  Li  Li1  1  0.0  0.0  0.58  1.0
  Tl  Tl3  1  0.0  0.0  0.92  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_Li2TlSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   65.21
_cell_angle_beta   67.45
_cell_angle_gamma   67.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TlSe
_chemical_formula_sum   'Li2 Tl1 Se1'
_cell_volume   88.35
_cell_formula_units_Z   1
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
  Li  Li0  1  0.0  1.0  0.58  1.0
  Li  Li1  1  0.81  0.0  0.52  1.0
  Tl  Tl2  1  0.0  0.0  0.92  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Li Li Tl Se