data_CuAg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   95.22
_cell_angle_beta   95.22
_cell_angle_gamma   117.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAg3
_chemical_formula_sum   'Cu2 Ag6'
_cell_volume   118.01
_cell_formula_units_Z   2
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  Cu6  1  0.33  0.71  0.89  1.0
  Cu  Cu7  1  0.0  0.09  0.15  1.0
  Ag  Ag0  1  0.8  0.47  0.42  1.0
  Ag  Ag1  1  0.93  0.61  0.63  1.0
  Ag  Ag2  1  0.6  0.99  0.89  1.0
  Ag  Ag3  1  0.73  0.81  0.15  1.0
  Ag  Ag4  1  0.4  0.19  0.42  1.0
  Ag  Ag5  1  0.53  0.33  0.63  1.0

data_CuAg3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   95.22
_cell_angle_beta   95.22
_cell_angle_gamma   117.04
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuAg3
_chemical_formula_sum   'Cu2 Ag6'
_cell_volume   118.01
_cell_formula_units_Z   2
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  2  0.16  0.31  0.87  1.0
  Ag  Ag1  2  0.23  0.79  0.39  1.0
  Ag  Ag2  2  0.37  0.93  0.61  1.0
  Ag  Ag3  2  0.44  0.59  0.87  1.0

Cu Cu Ag Ag Ag Ag Ag Ag
Cu Cu Ag Ag Ag Ag Ag Ag 0 4 o o o 1 5 - - o 2 3 o o o 6 7 o o o 