data_La2ZrSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   136.1
_cell_angle_beta   130.32
_cell_angle_gamma   68.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ZrSc
_chemical_formula_sum   'La2 Zr1 Sc1'
_cell_volume   117.45
_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  0.0  0.02  1.0
  La  La1  1  0.28  0.0  0.58  1.0
  Zr  Zr3  1  0.0  0.56  0.38  1.0
  Sc  Sc2  1  0.0  0.0  0.17  1.0

data_La2ZrSc
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   5.12
_cell_length_c   6.09
_cell_angle_alpha   114.84
_cell_angle_beta   111.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ZrSc
_chemical_formula_sum   'La2 Zr1 Sc1'
_cell_volume   117.45
_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  0.7  0.42  0.7  1.0
  La  La1  1  0.98  0.98  0.98  1.0
  Zr  Zr2  1  0.62  0.18  0.18  1.0
  Sc  Sc3  1  0.83  0.83  0.83  1.0

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