data_NbBCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   136.45
_cell_angle_beta   136.45
_cell_angle_gamma   63.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBCl2
_chemical_formula_sum   'Nb1 B1 Cl2'
_cell_volume   61.5
_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  Nb3  1  0.0  0.89  0.16  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.89  0.0  0.16  1.0
  Cl  Cl2  1  0.0  0.0  0.33  1.0

data_NbBCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   5.08
_cell_angle_alpha   111.77
_cell_angle_beta   111.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBCl2
_chemical_formula_sum   'Nb1 B1 Cl2'
_cell_volume   61.5
_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  Nb0  1  0.28  0.16  0.28  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.16  0.28  0.28  1.0
  Cl  Cl3  1  0.33  0.33  0.33  1.0

Nb B Cl Cl