data_Sc2NbSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   9.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NbSn
_chemical_formula_sum   'Sc2 Nb1 Sn1'
_cell_volume   87.35
_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  Sc1  1  0.07  0.0  0.16  1.0
  Sc  Sc2  1  0.0  0.0  0.81  1.0
  Nb  Nb0  1  0.0  0.0  0.37  1.0
  Sn  Sn3  1  0.07  0.0  0.52  1.0

data_Sc2NbSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   9.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NbSn
_chemical_formula_sum   'Sc2 Nb1 Sn1'
_cell_volume   87.35
_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  0.0  0.0  0.81  1.0
  Sc  Sc1  1  0.07  0.0  0.16  1.0
  Nb  Nb2  1  0.0  0.0  0.37  1.0
  Sn  Sn3  1  0.07  0.0  0.52  1.0

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