data_CuAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   5.11
_cell_angle_alpha   116.89
_cell_angle_beta   116.89
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAg
_chemical_formula_sum   'Cu3 Ag3'
_cell_volume   80.76
_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  0.0  0.23  0.0  1.0
  Cu  Cu4  1  0.34  0.77  0.18  1.0
  Cu  Cu5  1  0.0  0.77  0.18  1.0
  Ag  Ag0  1  0.67  0.54  0.0  1.0
  Ag  Ag1  1  0.34  0.23  0.0  1.0
  Ag  Ag2  1  0.67  0.46  0.18  1.0

data_CuAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   5.11
_cell_angle_alpha   63.11
_cell_angle_beta   63.11
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAg
_chemical_formula_sum   'Cu3 Ag3'
_cell_volume   80.76
_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  0.66  0.23  0.18  1.0
  Cu  Cu1  1  1.0  0.77  0.0  1.0
  Cu  Cu2  1  1.0  0.23  0.18  1.0
  Ag  Ag3  1  0.33  0.46  0.0  1.0
  Ag  Ag4  1  0.33  0.54  0.18  1.0
  Ag  Ag5  1  0.67  0.77  0.0  1.0

Cu Cu Cu Ag Ag Ag