data_CuAg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   144.7
_cell_angle_beta   129.46
_cell_angle_gamma   63.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAg3
_chemical_formula_sum   'Cu1 Ag3'
_cell_volume   66.2
_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  Cu3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.27  0.41  1.0
  Ag  Ag1  1  0.0  0.0  0.53  1.0
  Ag  Ag2  1  0.61  0.0  0.12  1.0

data_CuAg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.54
_cell_length_c   5.31
_cell_angle_alpha   115.27
_cell_angle_beta   107.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAg3
_chemical_formula_sum   'Cu1 Ag3'
_cell_volume   66.2
_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
  Ag  Ag1  1  0.47  0.47  0.47  1.0
  Ag  Ag2  1  0.49  0.88  0.49  1.0
  Ag  Ag3  1  0.59  0.86  0.86  1.0

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