data_La2ScAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ScAu
_chemical_formula_sum   'La2 Sc1 Au1'
_cell_volume   116.04
_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  La1  1  0.55  0.0  0.14  1.0
  La  La2  1  0.55  0.0  0.3  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.22  1.0

data_La2ScAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ScAu
_chemical_formula_sum   'La2 Sc1 Au1'
_cell_volume   116.04
_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  0.55  0.0  0.14  1.0
  La  La1  1  0.55  0.0  0.3  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.0  0.22  1.0

La La Sc Au
La La Sc Au 0 1 o o o 0 2 + o o 0 3 + o o 0 3 o o o 1 3 + o o 1 3 o o o 2 3 o o o 