data_LiCu2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.66
_cell_length_b   2.66
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2Ag
_chemical_formula_sum   'Li1 Cu2 Ag1'
_cell_volume   56.85
_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
  Li  Li3  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.52  0.0  0.54  1.0
  Cu  Cu2  1  0.52  0.0  0.06  1.0
  Ag  Ag0  1  0.0  0.0  0.3  1.0

data_LiCu2Ag
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.66
_cell_length_b   8.59
_cell_length_c   2.66
_cell_angle_alpha   90.0
_cell_angle_beta   110.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   LiCu2Ag
_chemical_formula_sum   'Li1 Cu2 Ag1'
_cell_volume   56.85
_cell_formula_units_Z   1
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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.5  0.46  0.0  1.0
  Cu  Cu2  1  0.5  0.94  0.0  1.0
  Ag  Ag3  1  0.0  0.7  0.0  1.0

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