data_Cu6Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   37.86
_cell_angle_beta   37.86
_cell_angle_gamma   37.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu6Ag
_chemical_formula_sum   'Cu6 Ag1'
_cell_volume   82.74
_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  0.0  0.0  0.43  1.0
  Cu  Cu2  1  0.0  0.0  0.46  1.0
  Cu  Cu3  1  0.0  0.0  0.49  1.0
  Cu  Cu4  1  0.0  0.0  0.91  1.0
  Cu  Cu5  1  0.0  0.0  0.94  1.0
  Cu  Cu6  1  0.0  0.0  0.97  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_Cu6Ag
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.03
_cell_length_b   4.06
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   112.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu6Ag
_chemical_formula_sum   'Cu12 Ag2'
_cell_volume   165.48
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.03  1.0
  Cu  Cu1  2  0.0  0.0  0.06  1.0
  Cu  Cu2  2  0.0  0.0  0.09  1.0
  Cu  Cu3  2  0.0  0.0  0.51  1.0
  Cu  Cu4  2  0.0  0.0  0.54  1.0
  Cu  Cu5  2  0.0  0.0  0.57  1.0
  Ag  Ag6  2  0.0  0.0  0.0  1.0

Cu Cu Cu Cu Cu Cu Ag
Cu Cu Cu Cu Cu Cu Ag 0 1 o o o 1 2 o o o 3 4 o o o 4 5 o o o 5 6 o o + 