data_TaReCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   3.39
_cell_angle_alpha   108.79
_cell_angle_beta   108.79
_cell_angle_gamma   114.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaReCl2
_chemical_formula_sum   'Ta1 Re1 Cl2'
_cell_volume   67.75
_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
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.83  0.0  0.0  1.0
  Cl  Cl0  1  0.41  0.8  0.0  1.0
  Cl  Cl1  1  0.41  0.2  0.0  1.0

data_TaReCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.54
_cell_length_c   5.23
_cell_angle_alpha   115.62
_cell_angle_beta   108.79
_cell_angle_gamma   90.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaReCl2
_chemical_formula_sum   'Ta1 Re1 Cl2'
_cell_volume   67.75
_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
  Ta  Ta0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.0  0.83  1.0
  Cl  Cl2  1  0.2  0.2  0.61  1.0
  Cl  Cl3  1  0.8  0.8  0.21  1.0

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