data_LaCuAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.85
_cell_length_b   9.85
_cell_length_c   9.85
_cell_angle_alpha   18.26
_cell_angle_beta   18.26
_cell_angle_gamma   18.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCuAg2
_chemical_formula_sum   'La1 Cu1 Ag2'
_cell_volume   81.93
_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  0.0  0.0  0.52  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.38  1.0
  Ag  Ag1  1  0.0  0.0  0.66  1.0

data_LaCuAg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.41
_cell_length_b   3.13
_cell_length_c   9.85
_cell_angle_alpha   90.0
_cell_angle_beta   100.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaCuAg2
_chemical_formula_sum   'La2 Cu2 Ag4'
_cell_volume   163.87
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.48  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Ag  Ag2  2  0.0  0.0  0.34  1.0
  Ag  Ag3  2  0.0  0.0  0.62  1.0

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