data_LaHf2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.87
_cell_angle_alpha   96.86
_cell_angle_beta   96.86
_cell_angle_gamma   33.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2Sc
_chemical_formula_sum   'La1 Hf2 Sc1'
_cell_volume   102.45
_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  La2  1  0.07  0.0  0.91  1.0
  Hf  Hf0  1  0.22  0.0  0.55  1.0
  Hf  Hf1  1  0.92  0.0  0.28  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0

data_LaHf2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.67
_cell_length_c   5.87
_cell_angle_alpha   96.86
_cell_angle_beta   90.0
_cell_angle_gamma   106.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2Sc
_chemical_formula_sum   'La1 Hf2 Sc1'
_cell_volume   102.45
_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  0.93  0.09  1.0
  Hf  Hf1  1  0.0  0.08  0.72  1.0
  Hf  Hf2  1  0.0  0.78  0.45  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0

La Hf Hf Sc