data_CuB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   2.92
_cell_length_c   4.43
_cell_angle_alpha   90.0
_cell_angle_beta   109.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB3
_chemical_formula_sum   'Cu1 B3'
_cell_volume   39.51
_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
  Cu  Cu3  1  0.88  0.0  0.08  1.0
  B  B0  1  0.29  0.46  0.75  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.47  0.46  0.42  1.0

data_CuB3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   3.25
_cell_length_c   4.43
_cell_angle_alpha   109.79
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB3
_chemical_formula_sum   'Cu1 B3'
_cell_volume   39.51
_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
  Cu  Cu0  1  0.0  0.12  0.92  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.54  0.53  0.58  1.0
  B  B3  1  0.54  0.71  0.25  1.0

Cu B B B