data_TlCd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   3.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd2Br
_chemical_formula_sum   'Tl1 Cd2 Br1'
_cell_volume   120.05
_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  0.1  0.0  0.0  1.0
  Cd  Cd1  1  0.55  0.54  0.91  1.0
  Cd  Cd2  1  0.55  0.46  0.91  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TlCd2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   117.26
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd2Br
_chemical_formula_sum   'Tl1 Cd2 Br1'
_cell_volume   120.05
_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  0.1  0.0  1.0
  Cd  Cd1  1  0.91  0.55  0.46  1.0
  Cd  Cd2  1  0.91  0.55  0.54  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Tl Cd Cd Br