data_La2HfGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   3.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2HfGa
_chemical_formula_sum   'La2 Hf1 Ga1'
_cell_volume   107.25
_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  0.68  0.65  0.7  1.0
  La  La3  1  0.68  0.35  0.7  1.0
  Hf  Hf1  1  0.36  0.0  0.0  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0

data_La2HfGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   108.98
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2HfGa
_chemical_formula_sum   'La2 Hf1 Ga1'
_cell_volume   107.25
_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  0.68  0.35  1.0
  La  La1  1  0.7  0.68  0.65  1.0
  Hf  Hf2  1  0.0  0.36  0.0  1.0
  Ga  Ga3  1  0.0  0.0  0.0  1.0

La La Hf Ga
La La Hf Ga 0 1 o o o 0 3 + + + 1 2 o o + 2 3 o o o 
La2HfGa crystallizes in the triclinic P1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 2-coordinate geometry to one La(2) and one Ga(1) atom. The La(1)-La(2) bond length is 1.71 Å. The La(1)-Ga(1) bond length is 2.49 Å. In the second La site, La(2) is bonded in a 4-coordinate geometry to one La(1), two equivalent Hf(1), and one Ga(1) atom. There is one shorter (2.49 Å) and one longer (3.28 Å) La(2)-Hf(1) bond length. The La(2)-Ga(1) bond length is 3.33 Å. Hf(1) is bonded in a 2-coordinate geometry to two equivalent La(2) and one Ga(1) atom. The Hf(1)-Ga(1) bond length is 2.06 Å. Ga(1) is bonded in a distorted bent 120 degrees geometry to one La(1), one La(2), and one Hf(1) atom.