data_Y2HfBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HfBr
_chemical_formula_sum   'Y2 Hf1 Br1'
_cell_volume   110.25
_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
  Y  Y2  1  0.71  0.71  0.71  1.0
  Y  Y3  1  0.9  0.9  0.9  1.0
  Hf  Hf1  1  0.81  0.81  0.81  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Y2HfBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   13.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Y2HfBr
_chemical_formula_sum   'Y6 Hf3 Br3'
_cell_volume   330.76
_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
  Y  Y0  3  0.0  0.0  0.1  1.0
  Y  Y1  3  0.0  0.0  0.29  1.0
  Hf  Hf2  3  0.0  0.0  0.19  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Y Y Hf Br
Y2HfBr crystallizes in the trigonal R3m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one Hf(1) and three equivalent Br(1) atoms to form distorted corner-sharing YHfBr3 trigonal pyramids. The Y(1)-Hf(1) bond length is 1.28 Å. All Y(1)-Br(1) bond lengths are 3.16 Å. In the second Y site, Y(2) is bonded in a distorted single-bond geometry to one Hf(1) and one Br(1) atom. The Y(2)-Hf(1) bond length is 1.28 Å. The Y(2)-Br(1) bond length is 1.28 Å. Hf(1) is bonded in a linear geometry to one Y(1) and one Y(2) atom. Br(1) is bonded in a single-bond geometry to one Y(2) and three equivalent Y(1) atoms.