data_TlCdIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.75
_cell_angle_alpha   102.96
_cell_angle_beta   102.96
_cell_angle_gamma   33.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCdIn2
_chemical_formula_sum   'Tl1 Cd1 In2'
_cell_volume   109.3
_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
  Tl  Tl3  1  0.07  0.0  0.8  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.18  0.0  0.35  1.0
  In  In2  1  0.96  0.0  0.25  1.0

data_TlCdIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   5.75
_cell_length_c   5.99
_cell_angle_alpha   102.96
_cell_angle_beta   106.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCdIn2
_chemical_formula_sum   'Tl1 Cd1 In2'
_cell_volume   109.3
_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
  Tl  Tl0  1  0.0  0.8  0.07  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0
  In  In2  1  0.0  0.25  0.96  1.0
  In  In3  1  0.0  0.35  0.18  1.0

Tl Cd In In
Tl Cd In In 0 1 o o + 1 3 - o o 2 3 - o o 