data_TaReCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   9.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaReCl2
_chemical_formula_sum   'Ta1 Re1 Cl2'
_cell_volume   82.11
_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  0.54  1.0
  Re  Re2  1  0.75  0.0  0.38  1.0
  Cl  Cl0  1  0.75  0.0  0.57  1.0
  Cl  Cl1  1  0.0  0.0  0.38  1.0

data_TaReCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   9.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaReCl2
_chemical_formula_sum   'Ta1 Re1 Cl2'
_cell_volume   82.11
_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  0.54  1.0
  Re  Re1  1  0.75  0.0  0.38  1.0
  Cl  Cl2  1  0.0  0.0  0.38  1.0
  Cl  Cl3  1  0.75  0.0  0.57  1.0

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