data_ScFe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   145.34
_cell_angle_beta   131.28
_cell_angle_gamma   61.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFe2B
_chemical_formula_sum   'Sc1 Fe2 B1'
_cell_volume   45.14
_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  0.41  0.0  0.01  1.0
  Fe  Fe1  1  0.41  0.0  0.2  1.0
  Fe  Fe2  1  0.0  0.0  0.26  1.0
  B  B0  1  0.0  0.0  0.78  1.0

data_ScFe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   3.91
_cell_length_c   4.74
_cell_angle_alpha   114.36
_cell_angle_beta   107.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFe2B
_chemical_formula_sum   'Sc1 Fe2 B1'
_cell_volume   45.14
_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  0.4  0.99  0.4  1.0
  Fe  Fe1  1  0.21  0.8  0.21  1.0
  Fe  Fe2  1  0.74  0.74  0.74  1.0
  B  B3  1  0.22  0.22  0.22  1.0

Sc Fe Fe B