data_NbIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   2.99
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIn
_chemical_formula_sum   'Nb2 In2'
_cell_volume   79.63
_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  0.73  0.0  0.75  1.0
  Nb  Nb3  1  0.24  0.0  0.59  1.0
  In  In0  1  0.73  0.5  0.52  1.0
  In  In1  1  0.24  0.5  0.82  1.0

data_NbIn
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   4.98
_cell_length_b   2.99
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   NbIn
_chemical_formula_sum   'Nb2 In2'
_cell_volume   79.63
_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, y, -z'
  4  '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  0.24  0.0  0.58  1.0
  In  In1  2  0.24  0.5  0.35  1.0

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