data_Cu5Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.49
_cell_length_b   4.76
_cell_length_c   6.26
_cell_angle_alpha   78.02
_cell_angle_beta   82.39
_cell_angle_gamma   79.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu5Ag
_chemical_formula_sum   'Cu5 Ag1'
_cell_volume   70.92
_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  Cu1  1  0.49  0.52  0.03  1.0
  Cu  Cu2  1  0.31  0.69  0.06  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0
  Cu  Cu4  1  0.83  0.17  0.03  1.0
  Cu  Cu5  1  0.66  0.34  0.06  1.0
  Ag  Ag0  1  0.66  0.34  0.0  1.0

data_Cu5Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.49
_cell_length_b   4.76
_cell_length_c   6.26
_cell_angle_alpha   78.02
_cell_angle_beta   82.39
_cell_angle_gamma   79.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu5Ag
_chemical_formula_sum   'Cu5 Ag1'
_cell_volume   70.92
_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  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.31  0.69  0.06  1.0
  Cu  Cu2  1  0.49  0.52  0.03  1.0
  Cu  Cu3  1  0.66  0.34  0.06  1.0
  Cu  Cu4  1  0.83  0.17  0.03  1.0
  Ag  Ag5  1  0.66  0.34  0.0  1.0

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