data_TlCd2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   135.44
_cell_angle_beta   135.44
_cell_angle_gamma   64.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd2Re
_chemical_formula_sum   'Tl1 Cd2 Re1'
_cell_volume   79.35
_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  0.07  0.31  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.07  0.0  0.31  1.0
  Re  Re2  1  0.0  0.0  0.62  1.0

data_TlCd2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   5.47
_cell_angle_alpha   112.28
_cell_angle_beta   112.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd2Re
_chemical_formula_sum   'Tl1 Cd2 Re1'
_cell_volume   79.35
_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  0.77  0.07  0.77  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0
  Cd  Cd2  1  0.69  0.0  0.77  1.0
  Re  Re3  1  0.38  0.0  0.38  1.0

Tl Cd Cd Re