data_La2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   17.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Sc
_chemical_formula_sum   'La4 Sc2'
_cell_volume   194.25
_cell_formula_units_Z   2
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  0.78  0.03  0.09  1.0
  La  La1  1  0.78  0.03  0.79  1.0
  La  La2  1  0.0  0.06  0.55  1.0
  La  La3  1  0.0  0.06  0.85  1.0
  Sc  Sc4  1  0.78  0.03  0.06  1.0
  Sc  Sc5  1  0.0  0.06  0.58  1.0

data_La2Sc
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   17.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   La2Sc
_chemical_formula_sum   'La4 Sc2'
_cell_volume   194.25
_cell_formula_units_Z   2
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
  La  La0  2  0.39  0.99  0.47  1.0
  La  La1  2  0.39  0.99  0.77  1.0
  Sc  Sc2  2  0.39  0.99  0.74  1.0

La La La La Sc Sc
La La La La Sc Sc 0 4 o o o 1 3 + o o 2 5 o o o 