data_TlReCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   9.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlReCl2
_chemical_formula_sum   'Tl1 Re1 Cl2'
_cell_volume   90.8
_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  0.62  0.0  0.47  1.0
  Re  Re2  1  0.0  0.0  0.78  1.0
  Cl  Cl0  1  0.0  0.0  0.36  1.0
  Cl  Cl1  1  0.62  0.0  0.48  1.0

data_TlReCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.4
_cell_length_c   9.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlReCl2
_chemical_formula_sum   'Tl1 Re1 Cl2'
_cell_volume   90.8
_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  0.62  0.47  1.0
  Re  Re1  1  0.0  0.0  0.78  1.0
  Cl  Cl2  1  0.0  0.0  0.36  1.0
  Cl  Cl3  1  0.0  0.62  0.48  1.0

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