data_CuAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.6
_cell_length_b   4.24
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_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  0.87  0.0  0.45  1.0
  Cu  Cu4  1  0.73  0.0  0.9  1.0
  Cu  Cu5  1  0.87  0.12  0.12  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Ag  Ag1  1  0.73  0.12  0.22  1.0
  Ag  Ag2  1  0.0  0.12  0.67  1.0

data_CuAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.6
_cell_length_b   4.24
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_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  Cu0  1  0.73  0.0  0.9  1.0
  Cu  Cu1  1  0.87  0.0  0.45  1.0
  Cu  Cu2  1  0.87  0.12  0.12  1.0
  Ag  Ag3  1  0.0  0.0  0.0  1.0
  Ag  Ag4  1  0.0  0.12  0.67  1.0
  Ag  Ag5  1  0.73  0.12  0.22  1.0

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