data_LaCu2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   123.68
_cell_angle_beta   123.68
_cell_angle_gamma   83.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCu2Ag
_chemical_formula_sum   'La1 Cu2 Ag1'
_cell_volume   81.91
_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
  La  La3  1  0.35  0.0  0.85  1.0
  Cu  Cu1  1  0.0  0.35  0.85  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.71  1.0

data_LaCu2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.98
_cell_angle_alpha   118.16
_cell_angle_beta   118.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCu2Ag
_chemical_formula_sum   'La1 Cu2 Ag1'
_cell_volume   81.91
_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
  La  La0  1  0.85  0.5  0.5  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.5  0.85  0.5  1.0
  Ag  Ag3  1  0.71  0.71  0.71  1.0

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