data_KHfBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   8.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfBr2
_chemical_formula_sum   'K1 Hf1 Br2'
_cell_volume   104.25
_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
  K  K3  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.0  0.0  0.37  1.0
  Br  Br0  1  0.73  0.73  0.74  1.0
  Br  Br1  1  0.73  0.73  0.0  1.0

data_KHfBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   8.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KHfBr2
_chemical_formula_sum   'K2 Hf2 Br4'
_cell_volume   208.49
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  K  K0  2  0.0  0.0  0.0  1.0
  Hf  Hf1  2  0.0  0.0  0.37  1.0
  Br  Br2  2  0.23  0.5  0.0  1.0
  Br  Br3  2  0.23  0.5  0.74  1.0

K Hf Br Br
K Hf Br Br 0 3 - - o 0 1 o o o 0 2 - - - 1 3 - - o 1 2 - - o 1 1 + o o 1 1 o + o 2 3 o o + 
KHfBr2 crystallizes in the monoclinic Cm space group. K(1) is bonded in a distorted single-bond geometry to one Hf(1), one Br(2), and three equivalent Br(1) atoms. The K(1)-Hf(1) bond length is 3.26 Å. The K(1)-Br(2) bond length is 1.34 Å. There is one shorter (2.61 Å) and two longer (3.49 Å) K(1)-Br(1) bond lengths. Hf(1) is bonded in a 7-coordinate geometry to one K(1), four equivalent Hf(1), one Br(1), and one Br(2) atom. All Hf(1)-Hf(1) bond lengths are 3.45 Å. The Hf(1)-Br(1) bond length is 3.50 Å. The Hf(1)-Br(2) bond length is 3.50 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to three equivalent K(1), one Hf(1), and one Br(2) atom. The Br(1)-Br(2) bond length is 2.27 Å. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one K(1), one Hf(1), and one Br(1) atom.