data_Nb2InB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   2.88
_cell_angle_alpha   96.21
_cell_angle_beta   96.21
_cell_angle_gamma   111.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2InB
_chemical_formula_sum   'Nb2 In1 B1'
_cell_volume   65.71
_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  0.13  0.93  0.41  1.0
  Nb  Nb3  1  0.13  0.07  0.41  1.0
  In  In1  1  0.81  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Nb2InB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   111.68
_cell_angle_beta   96.21
_cell_angle_gamma   96.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2InB
_chemical_formula_sum   'Nb2 In1 B1'
_cell_volume   65.71
_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  0.41  0.13  0.07  1.0
  Nb  Nb1  1  0.41  0.13  0.93  1.0
  In  In2  1  0.0  0.81  0.0  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Nb Nb In B
Nb Nb In B 0 1 o + o 2 3 + o o 