data_Fe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   147.56
_cell_angle_beta   125.7
_cell_angle_gamma   64.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2B
_chemical_formula_sum   'Fe4 B2'
_cell_volume   56.45
_cell_formula_units_Z   2
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
  Fe  Fe2  1  0.0  0.12  0.0  1.0
  Fe  Fe3  1  0.0  0.32  0.43  1.0
  Fe  Fe4  1  0.0  0.52  0.0  1.0
  Fe  Fe5  1  0.42  0.0  0.86  1.0
  B  B0  1  0.0  0.0  0.21  1.0
  B  B1  1  0.0  0.0  0.38  1.0

data_Fe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.64
_cell_length_c   5.08
_cell_angle_alpha   117.15
_cell_angle_beta   106.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2B
_chemical_formula_sum   'Fe4 B2'
_cell_volume   56.45
_cell_formula_units_Z   2
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
  Fe  Fe0  1  0.0  0.86  0.44  1.0
  Fe  Fe1  1  0.48  0.48  0.48  1.0
  Fe  Fe2  1  0.68  0.12  0.12  1.0
  Fe  Fe3  1  0.88  0.88  0.88  1.0
  B  B4  1  0.0  0.21  0.21  1.0
  B  B5  1  0.0  0.38  0.38  1.0

Fe Fe Fe Fe B B
Fe Fe Fe Fe B B 0 1 o o o 0 4 o o o 0 3 o o - 1 4 o o o 1 3 - o - 2 5 o + o 2 3 o + o 2 3 o o - 3 5 o o o 3 5 + o + 3 4 o o o 3 4 + o + 4 5 o o o 