data_FeCuB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   3.5
_cell_angle_alpha   104.87
_cell_angle_beta   104.87
_cell_angle_gamma   36.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCuB2
_chemical_formula_sum   'Fe1 Cu1 B2'
_cell_volume   33.42
_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  0.52  0.0  0.59  1.0
  Cu  Cu2  1  0.4  0.0  0.85  1.0
  B  B0  1  0.74  0.0  0.18  1.0
  B  B1  1  0.42  0.0  0.44  1.0

data_FeCuB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.55
_cell_length_b   3.5
_cell_length_c   4.1
_cell_angle_alpha   104.87
_cell_angle_beta   108.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCuB2
_chemical_formula_sum   'Fe1 Cu1 B2'
_cell_volume   33.42
_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  0.59  0.52  1.0
  Cu  Cu1  1  0.0  0.85  0.4  1.0
  B  B2  1  0.0  0.18  0.74  1.0
  B  B3  1  0.0  0.44  0.42  1.0

Fe Cu B B