data_Nb2BCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   150.19
_cell_angle_beta   134.63
_cell_angle_gamma   55.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BCl
_chemical_formula_sum   'Nb2 B1 Cl1'
_cell_volume   60.97
_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  0.76  1.0
  Nb  Nb3  1  0.43  0.0  0.75  1.0
  B  B0  1  0.0  0.0  0.68  1.0
  Cl  Cl1  1  0.0  0.15  0.57  1.0

data_Nb2BCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.3
_cell_length_c   5.58
_cell_angle_alpha   112.68
_cell_angle_beta   104.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BCl
_chemical_formula_sum   'Nb2 B1 Cl1'
_cell_volume   60.97
_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  0.24  0.24  0.24  1.0
  Nb  Nb1  1  0.68  0.25  0.68  1.0
  B  B2  1  0.32  0.32  0.32  1.0
  Cl  Cl3  1  0.43  0.58  0.58  1.0

Nb Nb B Cl