data_Cu2ReSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   8.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2ReSb
_chemical_formula_sum   'Cu2 Re1 Sb1'
_cell_volume   65.91
_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  0.41  0.41  0.35  1.0
  Cu  Cu1  1  0.41  0.41  0.91  1.0
  Re  Re2  1  0.0  0.0  0.13  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

data_Cu2ReSb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   8.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu2ReSb
_chemical_formula_sum   'Cu4 Re2 Sb2'
_cell_volume   131.81
_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
  Re  Re0  2  0.0  0.0  0.13  1.0
  Cu  Cu1  2  0.41  0.0  0.35  1.0
  Cu  Cu2  2  0.41  0.0  0.91  1.0
  Sb  Sb3  2  0.0  0.0  0.0  1.0

Cu Cu Re Sb
Cu Cu Re Sb 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 0 + o o 0 0 o + o 1 3 o o + 1 3 o + + 1 3 + o + 2 3 o o o 