data_NbReCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.15
_cell_length_b   11.15
_cell_length_c   11.15
_cell_angle_alpha   15.11
_cell_angle_beta   15.11
_cell_angle_gamma   15.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbReCl2
_chemical_formula_sum   'Nb1 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
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.54  1.0
  Cl  Cl0  1  0.0  0.0  0.18  1.0
  Cl  Cl1  1  0.0  0.0  0.9  1.0

data_NbReCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.08
_cell_length_b   2.93
_cell_length_c   11.15
_cell_angle_alpha   90.0
_cell_angle_beta   98.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbReCl2
_chemical_formula_sum   'Nb2 Re2 Cl4'
_cell_volume   164.22
_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
  Nb  Nb0  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.46  1.0
  Cl  Cl2  2  0.0  0.0  0.1  1.0
  Cl  Cl3  2  0.0  0.0  0.82  1.0

Nb Re Cl Cl