data_Fe2CuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   3.95
_cell_angle_alpha   115.25
_cell_angle_beta   115.25
_cell_angle_gamma   33.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CuB
_chemical_formula_sum   'Fe2 Cu1 B1'
_cell_volume   40.3
_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  Fe2  1  0.28  0.0  0.52  1.0
  Fe  Fe3  1  0.55  0.0  0.42  1.0
  Cu  Cu1  1  0.43  0.0  0.98  1.0
  B  B0  1  0.43  0.0  0.92  1.0

data_Fe2CuB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.61
_cell_length_b   3.95
_cell_length_c   4.55
_cell_angle_alpha   115.25
_cell_angle_beta   106.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CuB
_chemical_formula_sum   'Fe2 Cu1 B1'
_cell_volume   40.3
_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  0.0  0.42  0.55  1.0
  Fe  Fe1  1  0.0  0.52  0.28  1.0
  Cu  Cu2  1  0.0  0.98  0.43  1.0
  B  B3  1  0.0  0.92  0.43  1.0

Fe Fe Cu B