data_ScBe2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   3.43
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBe2Nb
_chemical_formula_sum   'Sc1 Be2 Nb1'
_cell_volume   57.91
_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  Sc3  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.46  0.71  0.62  1.0
  Be  Be1  1  0.46  0.71  0.18  1.0
  Nb  Nb2  1  0.0  0.0  0.9  1.0

data_ScBe2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   3.43
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBe2Nb
_chemical_formula_sum   'Sc1 Be2 Nb1'
_cell_volume   57.91
_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  0.0  1.0
  Be  Be1  1  0.46  0.71  0.18  1.0
  Be  Be2  1  0.46  0.71  0.62  1.0
  Nb  Nb3  1  0.0  0.0  0.9  1.0

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