data_La2HfBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2HfBr
_chemical_formula_sum   'La2 Hf1 Br1'
_cell_volume   118.11
_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  0.31  0.0  0.11  1.0
  La  La3  1  0.31  0.0  0.43  1.0
  Hf  Hf1  1  0.0  0.0  0.77  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_La2HfBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2HfBr
_chemical_formula_sum   'La2 Hf1 Br1'
_cell_volume   118.11
_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  0.31  0.0  0.11  1.0
  La  La1  1  0.31  0.0  0.43  1.0
  Hf  Hf2  1  0.0  0.0  0.77  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

La La Hf Br
La2HfBr crystallizes in the triclinic P1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted single-bond geometry to one La(2) and two equivalent Br(1) atoms. The La(1)-La(2) bond length is 3.08 Å. There is one shorter (1.49 Å) and one longer (2.65 Å) La(1)-Br(1) bond length. In the second La site, La(2) is bonded in a 7-coordinate geometry to one La(1), four equivalent La(2), and two equivalent Hf(1) atoms. All La(2)-La(2) bond lengths are 3.54 Å. There is one shorter (3.41 Å) and one longer (4.05 Å) La(2)-Hf(1) bond length. Hf(1) is bonded in a single-bond geometry to two equivalent La(2) and one Br(1) atom. The Hf(1)-Br(1) bond length is 2.22 Å. Br(1) is bonded in a distorted trigonal planar geometry to two equivalent La(1) and one Hf(1) atom.