data_BaNb2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.8
_cell_length_b   8.8
_cell_length_c   8.8
_cell_angle_alpha   22.0
_cell_angle_beta   22.0
_cell_angle_gamma   22.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2B
_chemical_formula_sum   'Ba1 Nb2 B1'
_cell_volume   83.82
_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
  Ba  Ba1  1  0.0  0.0  0.87  1.0
  Nb  Nb2  1  0.0  0.0  0.33  1.0
  Nb  Nb3  1  0.0  0.0  0.42  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_BaNb2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.82
_cell_length_b   3.36
_cell_length_c   8.8
_cell_angle_alpha   90.0
_cell_angle_beta   102.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaNb2B
_chemical_formula_sum   'Ba2 Nb4 B2'
_cell_volume   167.65
_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
  Ba  Ba0  2  0.0  0.0  0.13  1.0
  Nb  Nb1  2  0.0  0.0  0.58  1.0
  Nb  Nb2  2  0.0  0.0  0.67  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Ba Nb Nb B