data_TiCu2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   3.69
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   93.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu2Ag
_chemical_formula_sum   'Ti1 Cu2 Ag1'
_cell_volume   59.16
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.1  0.85  0.43  1.0
  Cu  Cu2  1  0.32  0.85  0.39  1.0
  Ag  Ag0  1  0.83  0.0  0.91  1.0

data_TiCu2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   3.69
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   93.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu2Ag
_chemical_formula_sum   'Ti1 Cu2 Ag1'
_cell_volume   59.16
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.1  0.85  0.43  1.0
  Cu  Cu2  1  0.32  0.85  0.39  1.0
  Ag  Ag3  1  0.83  0.0  0.91  1.0

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