data_CuAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.6
_cell_length_b   2.6
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAg
_chemical_formula_sum   'Cu3 Ag3'
_cell_volume   81.0
_cell_formula_units_Z   3
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  0.5  0.0  0.61  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.5  0.0  0.12  1.0
  Ag  Ag0  1  0.0  0.0  0.24  1.0
  Ag  Ag1  1  0.5  0.0  0.36  1.0
  Ag  Ag2  1  0.0  0.0  0.49  1.0

data_CuAg
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.6
_cell_length_b   12.73
_cell_length_c   2.6
_cell_angle_alpha   90.0
_cell_angle_beta   109.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   CuAg
_chemical_formula_sum   'Cu3 Ag3'
_cell_volume   81.0
_cell_formula_units_Z   3
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  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.5  0.39  0.0  1.0
  Cu  Cu2  1  0.5  0.88  0.0  1.0
  Ag  Ag3  1  0.0  0.51  0.0  1.0
  Ag  Ag4  1  0.0  0.76  0.0  1.0
  Ag  Ag5  1  0.5  0.64  0.0  1.0

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