data_Fe3B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   3.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3B4
_chemical_formula_sum   'Fe3 B4'
_cell_volume   60.54
_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
  Fe  Fe4  1  0.17  0.03  0.6  1.0
  Fe  Fe5  1  0.34  0.0  0.6  1.0
  Fe  Fe6  1  0.83  0.03  0.6  1.0
  B  B0  1  0.0  0.0  0.39  1.0
  B  B1  1  0.0  0.0  0.81  1.0
  B  B2  1  0.0  0.7  0.0  1.0
  B  B3  1  0.34  0.35  0.0  1.0

data_Fe3B4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3B4
_chemical_formula_sum   'Fe3 B4'
_cell_volume   60.54
_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
  Fe  Fe0  1  0.6  0.17  0.03  1.0
  Fe  Fe1  1  0.6  0.34  0.0  1.0
  Fe  Fe2  1  0.6  0.83  0.03  1.0
  B  B3  1  -0.0  0.34  0.35  1.0
  B  B4  1  -0.0  0.0  0.7  1.0
  B  B5  1  0.39  0.0  0.0  1.0
  B  B6  1  0.81  0.0  0.0  1.0

Fe Fe Fe B B B B
Fe Fe Fe B B B B 0 3 o o o 0 4 o o o 0 1 o o o 0 5 o - + 0 6 o o + 1 6 o o + 2 3 + o o 2 4 + o o 3 5 o - o 3 6 o o o 4 5 o - + 4 6 o o + 