data_NbIn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   5.23
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   91.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIn3
_chemical_formula_sum   'Nb1 In3'
_cell_volume   88.17
_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  Nb3  1  0.0  0.0  0.0  1.0
  In  In0  1  0.02  0.62  0.33  1.0
  In  In1  1  0.43  0.0  0.79  1.0
  In  In2  1  0.83  0.62  0.25  1.0

data_NbIn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   5.23
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   91.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIn3
_chemical_formula_sum   'Nb1 In3'
_cell_volume   88.17
_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  0.0  0.0  0.0  1.0
  In  In1  1  0.02  0.62  0.33  1.0
  In  In2  1  0.43  0.0  0.79  1.0
  In  In3  1  0.83  0.62  0.25  1.0

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