data_Tl2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   144.2
_cell_angle_beta   144.2
_cell_angle_gamma   51.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2Re
_chemical_formula_sum   'Tl2 Re1'
_cell_volume   63.64
_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  Tl1  1  0.0  0.0  0.7  1.0
  Tl  Tl2  1  0.0  0.0  0.61  1.0
  Re  Re0  1  0.0  0.0  0.0  1.0

data_Tl2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   115.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2Re
_chemical_formula_sum   'Tl4 Re2'
_cell_volume   127.28
_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  0.11  0.5  0.61  1.0
  Tl  Tl1  2  0.2  0.5  0.7  1.0
  Re  Re2  2  0.0  0.0  0.0  1.0

Tl Tl Re
Tl Tl Re 0 1 o o o 0 2 o o + 