data_NaNb2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.68
_cell_angle_alpha   99.51
_cell_angle_beta   99.51
_cell_angle_gamma   33.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNb2In
_chemical_formula_sum   'Na1 Nb2 In1'
_cell_volume   100.73
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  1.0  0.0  0.4  1.0
  Nb  Nb3  1  0.01  0.0  0.19  1.0
  In  In0  1  0.0  0.0  0.8  1.0

data_NaNb2In
_symmetry_space_group_name_H-M   Cm
_cell_length_a   10.99
_cell_length_b   3.28
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   99.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaNb2In
_chemical_formula_sum   'Na2 Nb4 In2'
_cell_volume   201.46
_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
  Na  Na0  2  0.0  0.0  0.0  1.0
  Nb  Nb1  2  0.0  0.0  0.19  1.0
  Nb  Nb2  2  0.5  0.5  0.4  1.0
  In  In3  2  0.0  0.0  0.8  1.0

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