data_TlCd2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.23
_cell_length_b   11.23
_cell_length_c   11.23
_cell_angle_alpha   15.28
_cell_angle_beta   15.28
_cell_angle_gamma   15.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd2Re
_chemical_formula_sum   'Tl1 Cd2 Re1'
_cell_volume   85.61
_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  0.64  1.0
  Cd  Cd0  1  0.0  0.0  0.71  1.0
  Cd  Cd1  1  0.0  0.0  0.57  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0

data_TlCd2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   2.98
_cell_length_c   11.23
_cell_angle_alpha   90.0
_cell_angle_beta   98.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCd2Re
_chemical_formula_sum   'Tl2 Cd4 Re2'
_cell_volume   171.21
_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+1/2, y+1/2, z'
  4  '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  0.36  1.0
  Cd  Cd1  2  0.0  0.0  0.29  1.0
  Cd  Cd2  2  0.0  0.0  0.43  1.0
  Re  Re3  2  0.0  0.0  0.0  1.0

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