data_ScFeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   5.22
_cell_angle_alpha   119.28
_cell_angle_beta   119.28
_cell_angle_gamma   48.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFeB2
_chemical_formula_sum   'Sc1 Fe1 B2'
_cell_volume   46.22
_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  0.33  0.0  0.1  1.0
  Fe  Fe2  1  0.86  0.0  0.2  1.0
  B  B0  1  0.65  0.0  0.55  1.0
  B  B1  1  0.79  0.0  0.15  1.0

data_ScFeB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.74
_cell_length_c   4.7
_cell_angle_alpha   75.35
_cell_angle_beta   70.86
_cell_angle_gamma   65.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFeB2
_chemical_formula_sum   'Sc1 Fe1 B2'
_cell_volume   46.22
_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  0.23  0.1  1.0
  Fe  Fe1  1  0.0  0.66  0.2  1.0
  B  B2  1  0.0  0.09  0.55  1.0
  B  B3  1  0.0  0.65  0.15  1.0

Sc Fe B B
Sc Fe B B 0 1 - o o 0 1 o o o 0 3 o o o 0 2 o o o 0 2 - o - 1 3 o o o 1 2 + o o 1 2 o o o 2 3 o o o 