data_Li2TlSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TlSe
_chemical_formula_sum   'Li2 Tl1 Se1'
_cell_volume   77.91
_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  0.0  0.01  1.0
  Li  Li1  1  1.0  0.0  0.48  1.0
  Tl  Tl3  1  1.0  0.0  0.81  1.0
  Se  Se2  1  0.0  0.0  0.38  1.0

data_Li2TlSe
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   3.99
_cell_length_b   5.48
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   Li2TlSe
_chemical_formula_sum   'Li4 Tl2 Se2'
_cell_volume   155.82
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.52  1.0
  Li  Li1  2  0.0  0.0  0.99  1.0
  Tl  Tl2  2  0.0  0.0  0.19  1.0
  Se  Se3  2  0.0  0.0  0.62  1.0

Li Li Tl Se