data_LaHfBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfBr4
_chemical_formula_sum   'La1 Hf1 Br4'
_cell_volume   173.59
_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  La5  1  0.0  0.0  0.0  1.0
  Hf  Hf4  1  0.64  0.64  0.64  1.0
  Br  Br0  1  0.53  0.53  0.32  1.0
  Br  Br1  1  0.53  0.32  0.53  1.0
  Br  Br2  1  0.32  0.53  0.53  1.0
  Br  Br3  1  0.32  0.32  0.32  1.0

data_LaHfBr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   15.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaHfBr4
_chemical_formula_sum   'La3 Hf3 Br12'
_cell_volume   520.77
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Hf  Hf1  3  0.0  0.0  0.36  1.0
  Br  Br2  9  0.14  0.07  0.54  1.0
  Br  Br3  3  0.0  0.0  0.68  1.0

La Hf Br Br Br Br
LaHfBr4 crystallizes in the trigonal R3m space group. La(1) is bonded to three equivalent Hf(1), three equivalent Br(2), and six equivalent Br(1) atoms to form distorted face-sharing LaHf3Br9 cuboctahedra. All La(1)-Hf(1) bond lengths are 3.64 Å. All La(1)-Br(2) bond lengths are 3.62 Å. All La(1)-Br(1) bond lengths are 3.85 Å. Hf(1) is bonded in a 12-coordinate geometry to three equivalent La(1), three equivalent Br(2), and six equivalent Br(1) atoms. All Hf(1)-Br(2) bond lengths are 3.62 Å. There are three shorter (2.84 Å) and three longer (3.71 Å) Hf(1)-Br(1) bond lengths. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a distorted q6 geometry to three equivalent La(1), three equivalent Hf(1), and three equivalent Br(1) atoms. All Br(2)-Br(1) bond lengths are 2.30 Å. In the second Br site, Br(1) is bonded in a 3-coordinate geometry to two equivalent La(1), two equivalent Hf(1), one Br(2), and two equivalent Br(1) atoms. Both Br(1)-Br(1) bond lengths are 1.33 Å.