data_La2TlIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   3.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TlIn
_chemical_formula_sum   'La2 Tl1 In1'
_cell_volume   122.64
_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
  La  La1  1  0.83  0.3  0.82  1.0
  La  La2  1  0.83  0.7  0.82  1.0
  Tl  Tl3  1  0.66  0.0  0.0  1.0
  In  In0  1  0.0  0.0  0.0  1.0

data_La2TlIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   102.85
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TlIn
_chemical_formula_sum   'La2 Tl1 In1'
_cell_volume   122.64
_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
  La  La0  1  0.82  0.83  0.3  1.0
  La  La1  1  0.82  0.83  0.7  1.0
  Tl  Tl2  1  0.0  0.66  0.0  1.0
  In  In3  1  0.0  0.0  0.0  1.0

La La Tl In
La La Tl In 0 2 o o + 0 3 + o + 1 2 o + + 1 3 + + + 2 3 + o o 