data_Cu2ReB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   4.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2ReB
_chemical_formula_sum   'Cu2 Re1 B1'
_cell_volume   45.32
_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  Cu1  1  0.0  0.64  0.11  1.0
  Cu  Cu2  1  0.64  0.0  0.11  1.0
  Re  Re3  1  0.64  0.64  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Cu2ReB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu2ReB
_chemical_formula_sum   'Cu4 Re2 B2'
_cell_volume   90.63
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.32  0.32  0.11  1.0
  Re  Re1  2  0.14  0.5  0.0  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Cu Cu Re B
Cu Cu Re B 0 2 - o o 0 3 o + o 1 2 o - o 1 3 + o o 