data_CuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   2.52
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB
_chemical_formula_sum   'Cu4 B4'
_cell_volume   73.06
_cell_formula_units_Z   4
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  Cu4  1  0.65  0.63  0.86  1.0
  Cu  Cu5  1  0.66  0.89  0.89  1.0
  Cu  Cu6  1  0.21  0.63  0.05  1.0
  Cu  Cu7  1  0.23  0.89  0.08  1.0
  B  B0  1  0.03  0.63  0.71  1.0
  B  B1  1  0.28  0.89  0.68  1.0
  B  B2  1  0.6  0.63  0.26  1.0
  B  B3  1  0.84  0.89  0.24  1.0

data_CuB
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.52
_cell_length_b   4.87
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuB
_chemical_formula_sum   'Cu4 B4'
_cell_volume   73.06
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.13  0.29  0.11  1.0
  Cu  Cu1  2  0.13  0.73  0.92  1.0
  B  B2  2  0.13  0.9  0.26  1.0
  B  B3  2  0.13  0.34  0.71  1.0

Cu Cu Cu Cu B B B B