data_BaCu2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   4.42
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   102.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Ag
_chemical_formula_sum   'Ba1 Cu2 Ag1'
_cell_volume   95.87
_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
  Ba  Ba1  1  0.09  0.0  0.05  1.0
  Cu  Cu2  1  0.55  0.21  0.17  1.0
  Cu  Cu3  1  0.62  0.21  0.93  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_BaCu2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   4.42
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   102.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Ag
_chemical_formula_sum   'Ba1 Cu2 Ag1'
_cell_volume   95.87
_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
  Ba  Ba0  1  0.09  0.0  0.05  1.0
  Cu  Cu1  1  0.55  0.21  0.17  1.0
  Cu  Cu2  1  0.62  0.21  0.93  1.0
  Ag  Ag3  1  0.0  0.0  0.0  1.0

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