data_CuSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSb
_chemical_formula_sum   'Cu2 Sb2'
_cell_volume   88.58
_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  Cu0  1  0.17  0.25  0.06  1.0
  Cu  Cu1  1  0.0  0.51  0.35  1.0
  Sb  Sb2  1  0.17  0.25  0.35  1.0
  Sb  Sb3  1  0.0  0.51  0.06  1.0

data_CuSb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuSb
_chemical_formula_sum   'Cu2 Sb2'
_cell_volume   88.58
_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  0.09  0.87  0.85  1.0
  Sb  Sb1  2  0.09  0.87  0.15  1.0

Cu Cu Sb Sb
Cu Cu Sb Sb 0 3 o o o 0 2 o o o 1 2 o o o 1 3 o o o 