data_Tl3Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   6.01
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Re
_chemical_formula_sum   'Tl6 Re2'
_cell_volume   185.14
_cell_formula_units_Z   2
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  Tl2  1  0.74  0.0  0.08  1.0
  Tl  Tl3  1  0.0  0.01  0.53  1.0
  Tl  Tl4  1  0.0  0.48  0.86  1.0
  Tl  Tl5  1  0.0  0.53  0.86  1.0
  Tl  Tl6  1  0.74  0.49  0.75  1.0
  Tl  Tl7  1  0.74  0.52  0.75  1.0
  Re  Re0  1  0.0  0.0  0.75  1.0
  Re  Re1  1  0.74  0.01  0.86  1.0

data_Tl3Re
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   5.48
_cell_length_b   6.01
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   Tl3Re
_chemical_formula_sum   'Tl6 Re2'
_cell_volume   185.14
_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, y, -z'
  4  '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  4  0.37  0.48  0.44  1.0
  Tl  Tl1  2  0.37  0.0  0.78  1.0
  Re  Re2  2  0.37  0.0  0.56  1.0

Tl Tl Tl Tl Tl Tl Re Re
Tl Tl Tl Tl Tl Tl Re Re 0 7 o o - 1 6 o o o 2 3 o o o 4 5 o o o 