data_La2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.87
_cell_length_b   11.87
_cell_length_c   11.87
_cell_angle_alpha   159.98
_cell_angle_beta   159.98
_cell_angle_gamma   28.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Sc
_chemical_formula_sum   'La4 Sc2'
_cell_volume   196.13
_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  0.06  0.0  0.04  1.0
  La  La1  1  0.06  0.0  0.47  1.0
  La  La2  1  0.0  0.0  0.8  1.0
  La  La3  1  0.0  0.0  0.22  1.0
  Sc  Sc4  1  0.0  0.0  0.0  1.0
  Sc  Sc5  1  0.0  0.06  0.75  1.0

data_La2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   11.87
_cell_angle_alpha   100.01
_cell_angle_beta   100.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Sc
_chemical_formula_sum   'La4 Sc2'
_cell_volume   196.13
_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  0.04  0.98  0.98  1.0
  La  La1  1  0.22  0.22  0.22  1.0
  La  La2  1  0.47  0.4  0.4  1.0
  La  La3  1  0.8  0.8  0.8  1.0
  Sc  Sc4  1  0.0  0.0  0.0  1.0
  Sc  Sc5  1  0.69  0.75  0.69  1.0

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