data_NbIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   9.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIn
_chemical_formula_sum   'Nb2 In2'
_cell_volume   84.21
_cell_formula_units_Z   2
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  0.75  0.27  0.74  1.0
  Nb  Nb3  1  0.75  0.73  0.7  1.0
  In  In0  1  0.75  0.27  0.32  1.0
  In  In1  1  0.75  0.73  0.11  1.0

data_NbIn
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   9.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.82
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NbIn
_chemical_formula_sum   'Nb2 In2'
_cell_volume   84.21
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.5  0.27  0.52  1.0
  In  In1  2  0.5  0.27  0.11  1.0

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