data_Sc2BeNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   4.47
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   105.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BeNb
_chemical_formula_sum   'Sc2 Be1 Nb1'
_cell_volume   76.41
_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  0.68  0.0  0.22  1.0
  Sc  Sc3  1  0.78  0.23  0.66  1.0
  Be  Be0  1  0.3  0.0  0.76  1.0
  Nb  Nb1  1  0.2  0.23  0.12  1.0

data_Sc2BeNb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.47
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   105.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BeNb
_chemical_formula_sum   'Sc2 Be1 Nb1'
_cell_volume   76.41
_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  0.68  0.0  0.22  1.0
  Sc  Sc1  1  0.78  0.23  0.66  1.0
  Be  Be2  1  0.3  0.0  0.76  1.0
  Nb  Nb3  1  0.2  0.23  0.12  1.0

Sc Sc Be Nb
Sc Sc Be Nb 0 3 o o o 0 3 + o o 1 2 o o o 1 2 + o o 