data_Nb3In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3In
_chemical_formula_sum   'Nb3 In1'
_cell_volume   81.94
_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  Nb1  1  0.53  0.53  0.2  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.53  0.53  0.59  1.0
  In  In0  1  0.0  0.0  0.4  1.0

data_Nb3In
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb3In
_chemical_formula_sum   'Nb6 In2'
_cell_volume   163.88
_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
  Nb  Nb0  2  0.0  0.0  0.0  1.0
  Nb  Nb1  2  0.03  0.5  0.2  1.0
  Nb  Nb2  2  0.03  0.5  0.59  1.0
  In  In3  2  0.0  0.0  0.4  1.0

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