data_La2ZrSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   5.98
_cell_angle_alpha   99.34
_cell_angle_beta   99.34
_cell_angle_gamma   33.17
_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  0.5  0.0  0.85  1.0
  La  La1  1  0.47  0.0  0.5  1.0
  Zr  Zr3  1  0.07  0.0  0.35  1.0
  Sc  Sc2  1  0.35  0.0  0.03  1.0

data_La2ZrSc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   5.98
_cell_length_c   6.04
_cell_angle_alpha   99.34
_cell_angle_beta   106.58
_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  0.0  0.5  0.47  1.0
  La  La1  1  0.0  0.85  0.5  1.0
  Zr  Zr2  1  0.0  0.35  0.07  1.0
  Sc  Sc3  1  0.0  0.03  0.35  1.0

La La Zr Sc