data_FeB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.62
_cell_length_b   2.62
_cell_length_c   3.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeB3
_chemical_formula_sum   'Fe1 B3'
_cell_volume   27.38
_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  Fe3  1  0.0  0.0  0.99  1.0
  B  B0  1  0.31  0.31  0.87  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.31  0.31  0.11  1.0

data_FeB3
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   3.98
_cell_length_b   3.71
_cell_length_c   3.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   FeB3
_chemical_formula_sum   'Fe2 B6'
_cell_volume   54.77
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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  2  0.5  0.0  0.0  1.0
  B  B1  4  0.38  0.0  0.31  1.0
  B  B2  2  0.5  0.0  0.0  1.0

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