data_La3Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   132.9
_cell_angle_beta   132.9
_cell_angle_gamma   68.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Sc
_chemical_formula_sum   'La3 Sc1'
_cell_volume   134.58
_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  0.54  0.62  1.0
  La  La1  1  0.54  0.0  0.62  1.0
  La  La2  1  0.0  0.0  0.24  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0

data_La3Sc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.17
_cell_length_b   7.17
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   124.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La3Sc
_chemical_formula_sum   'La6 Sc2'
_cell_volume   269.17
_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  4  0.23  0.23  0.08  1.0
  La  La1  2  0.0  0.0  0.24  1.0
  Sc  Sc2  2  0.0  0.0  0.0  1.0

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