data_Sc2NbIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   147.73
_cell_angle_beta   128.0
_cell_angle_gamma   62.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NbIn
_chemical_formula_sum   'Sc2 Nb1 In1'
_cell_volume   85.6
_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
  Sc  Sc2  1  0.0  0.59  0.62  1.0
  Sc  Sc3  1  0.64  0.0  0.42  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  In  In0  1  0.0  0.0  0.04  1.0

data_Sc2NbIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.17
_cell_length_c   5.9
_cell_angle_alpha   116.0
_cell_angle_beta   106.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NbIn
_chemical_formula_sum   'Sc2 Nb1 In1'
_cell_volume   85.6
_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
  Sc  Sc0  1  0.22  0.58  0.22  1.0
  Sc  Sc1  1  0.38  0.96  0.96  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  In  In3  1  0.96  0.96  0.96  1.0

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