data_CuAg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.12
_cell_length_b   9.12
_cell_length_c   4.76
_cell_angle_alpha   94.99
_cell_angle_beta   94.99
_cell_angle_gamma   17.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAg3
_chemical_formula_sum   'Cu2 Ag6'
_cell_volume   117.73
_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  0.91  0.0  0.15  1.0
  Cu  Cu7  1  0.71  0.0  0.59  1.0
  Ag  Ag0  1  0.42  0.0  0.19  1.0
  Ag  Ag1  1  0.1  0.0  0.78  1.0
  Ag  Ag2  1  0.81  0.0  0.37  1.0
  Ag  Ag3  1  0.52  0.0  0.97  1.0
  Ag  Ag4  1  0.19  0.0  0.56  1.0
  Ag  Ag5  1  0.0  0.0  0.0  1.0

data_CuAg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.76
_cell_length_c   9.12
_cell_angle_alpha   94.99
_cell_angle_beta   98.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAg3
_chemical_formula_sum   'Cu2 Ag6'
_cell_volume   117.73
_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  Cu0  1  0.0  0.15  0.91  1.0
  Cu  Cu1  1  0.0  0.59  0.71  1.0
  Ag  Ag2  1  0.0  0.0  0.0  1.0
  Ag  Ag3  1  0.0  0.19  0.42  1.0
  Ag  Ag4  1  0.0  0.37  0.81  1.0
  Ag  Ag5  1  0.0  0.56  0.19  1.0
  Ag  Ag6  1  0.0  0.78  0.1  1.0
  Ag  Ag7  1  0.0  0.97  0.52  1.0

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