data_Cu5B3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   3.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu5B3
_chemical_formula_sum   'Cu5 B3'
_cell_volume   76.75
_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  0.21  0.0  0.0  1.0
  Cu  Cu4  1  0.61  0.19  0.0  1.0
  Cu  Cu5  1  0.61  0.81  0.0  1.0
  Cu  Cu6  1  0.15  0.0  0.65  1.0
  Cu  Cu7  1  0.27  0.0  0.65  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.21  0.66  0.65  1.0
  B  B2  1  0.21  0.34  0.65  1.0

data_Cu5B3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   96.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu5B3
_chemical_formula_sum   'Cu5 B3'
_cell_volume   76.75
_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  0.61  0.81  1.0
  Cu  Cu1  1  -0.0  0.61  0.19  1.0
  Cu  Cu2  1  0.0  0.21  0.0  1.0
  Cu  Cu3  1  0.65  0.15  0.0  1.0
  Cu  Cu4  1  0.65  0.27  0.0  1.0
  B  B5  1  0.0  0.0  0.0  1.0
  B  B6  1  0.65  0.21  0.34  1.0
  B  B7  1  0.65  0.21  0.66  1.0

Cu Cu Cu Cu Cu B B B
Cu Cu Cu Cu Cu B B B 0 3 o o - 0 5 o o o 0 4 o o - 0 1 o o o 0 2 o - o 1 4 o o - 1 5 + o o 1 2 o - o 2 6 o o - 2 4 o + - 2 5 + + o 3 4 o o o 3 6 o - o 3 7 o o o 4 6 o - o 4 7 o o o 6 7 o o o 