data_Fe3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   4.76
_cell_length_c   4.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3B
_chemical_formula_sum   'Fe6 B2'
_cell_volume   75.26
_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  0.94  0.0  0.44  1.0
  Fe  Fe3  1  0.0  0.38  0.65  1.0
  Fe  Fe4  1  0.0  0.18  0.71  1.0
  Fe  Fe5  1  0.0  0.58  0.71  1.0
  Fe  Fe6  1  0.94  0.56  0.38  1.0
  Fe  Fe7  1  0.94  0.2  0.38  1.0
  B  B0  1  0.0  0.0  0.74  1.0
  B  B1  1  0.94  0.38  0.35  1.0

data_Fe3B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   4.09
_cell_length_c   4.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3B
_chemical_formula_sum   'Fe6 B2'
_cell_volume   75.26
_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  0.29  0.42  1.0
  Fe  Fe1  1  -0.0  0.29  0.82  1.0
  Fe  Fe2  1  -0.0  0.35  0.62  1.0
  Fe  Fe3  1  0.06  0.56  0.0  1.0
  Fe  Fe4  1  0.06  0.62  0.44  1.0
  Fe  Fe5  1  0.06  0.62  0.8  1.0
  B  B6  1  0.0  0.26  0.0  1.0
  B  B7  1  0.06  0.65  0.62  1.0

Fe Fe Fe Fe Fe Fe B B
Fe Fe Fe Fe Fe Fe B B 0 5 o o o 1 2 o o o 1 3 o o o 2 6 o o o 4 7 o o o 5 7 o o o 