data_La2ScAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   6.54
_cell_angle_alpha   146.99
_cell_angle_beta   130.73
_cell_angle_gamma   60.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ScAu
_chemical_formula_sum   'La2 Sc1 Au1'
_cell_volume   114.63
_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  0.0  0.0  0.32  1.0
  La  La2  1  0.0  0.73  0.9  1.0
  Sc  Sc3  1  0.0  0.0  0.5  1.0
  Au  Au0  1  0.86  0.0  0.58  1.0

data_La2ScAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   5.46
_cell_length_c   6.54
_cell_angle_alpha   114.63
_cell_angle_beta   106.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ScAu
_chemical_formula_sum   'La2 Sc1 Au1'
_cell_volume   114.63
_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  0.0  0.32  0.32  1.0
  La  La1  1  0.27  0.17  0.17  1.0
  Sc  Sc2  1  0.0  0.5  0.5  1.0
  Au  Au3  1  0.0  0.58  0.73  1.0

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