data_Sc2BeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   3.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BeSb
_chemical_formula_sum   'Sc2 Be1 Sb1'
_cell_volume   76.67
_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  0.54  0.42  0.97  1.0
  Sc  Sc3  1  0.54  0.58  0.97  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.09  0.0  0.0  1.0

data_Sc2BeSb
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.94
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sc2BeSb
_chemical_formula_sum   'Sc2 Be1 Sb1'
_cell_volume   76.69
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.97  0.42  0.54  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.0  0.0  0.09  1.0

Sc Sc Be Sb
Sc Sc Be Sb 0 1 o o o 2 3 o o o 