data_TlCdBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   10.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCdBi2
_chemical_formula_sum   'Tl1 Cd1 Bi2'
_cell_volume   119.39
_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  0.01  0.0  0.88  1.0
  Cd  Cd2  1  0.0  0.0  0.43  1.0
  Bi  Bi0  1  0.0  0.0  0.8  1.0
  Bi  Bi1  1  0.01  0.0  0.97  1.0

data_TlCdBi2
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   4.02
_cell_length_b   5.48
_cell_length_c   10.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   TlCdBi2
_chemical_formula_sum   'Tl2 Cd2 Bi4'
_cell_volume   238.78
_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
  Tl  Tl0  2  0.0  0.0  0.12  1.0
  Cd  Cd1  2  0.0  0.0  0.57  1.0
  Bi  Bi2  2  0.0  0.0  0.03  1.0
  Bi  Bi3  2  0.0  0.0  0.2  1.0

Tl Cd Bi Bi
Tl Cd Bi Bi 0 2 o o o 0 3 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 2 o o o 