data_Cu2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2B
_chemical_formula_sum   'Cu4 B2'
_cell_volume   59.53
_cell_formula_units_Z   2
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  Cu2  1  0.0  0.0  0.49  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0
  Cu  Cu4  1  0.86  0.07  0.25  1.0
  Cu  Cu5  1  0.0  0.14  0.74  1.0
  B  B0  1  0.86  0.07  0.74  1.0
  B  B1  1  0.0  0.14  0.25  1.0

data_Cu2B
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.71
_cell_length_b   4.99
_cell_length_c   3.71
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Cu2B
_chemical_formula_sum   'Cu4 B2'
_cell_volume   59.53
_cell_formula_units_Z   2
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  0.0  0.25  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.14  1.0
  Cu  Cu2  1  0.86  0.5  0.07  1.0
  B  B3  1  0.0  0.5  0.14  1.0
  B  B4  1  0.86  0.0  0.07  1.0

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