data_BaNb2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   4.52
_cell_length_c   8.24
_cell_angle_alpha   90.0
_cell_angle_beta   97.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2In
_chemical_formula_sum   'Ba1 Nb2 In1'
_cell_volume   118.9
_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
  Ba  Ba0  1  0.39  0.26  0.09  1.0
  Nb  Nb2  1  0.99  0.26  0.42  1.0
  Nb  Nb3  1  0.23  0.0  0.12  1.0
  In  In1  1  0.64  0.0  0.62  1.0

data_BaNb2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.52
_cell_length_c   8.24
_cell_angle_alpha   90.0
_cell_angle_beta   97.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2In
_chemical_formula_sum   'Ba1 Nb2 In1'
_cell_volume   118.9
_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
  Ba  Ba0  1  0.39  0.26  0.09  1.0
  Nb  Nb1  1  0.23  0.0  0.12  1.0
  Nb  Nb2  1  0.99  0.26  0.42  1.0
  In  In3  1  0.64  0.0  0.62  1.0

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