data_TlCd2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   11.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd2Re
_chemical_formula_sum   'Tl1 Cd2 Re1'
_cell_volume   86.61
_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  0.0  0.0  0.58  1.0
  Cd  Cd0  1  0.63  0.0  0.77  1.0
  Cd  Cd1  1  0.63  0.0  0.39  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0

data_TlCd2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   11.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd2Re
_chemical_formula_sum   'Tl1 Cd2 Re1'
_cell_volume   86.61
_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  0.0  0.58  1.0
  Cd  Cd1  1  0.63  0.0  0.39  1.0
  Cd  Cd2  1  0.63  0.0  0.77  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0

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