data_HfZr2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2In
_chemical_formula_sum   'Hf1 Zr2 In1'
_cell_volume   90.93
_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
  Hf  Hf0  1  0.0  0.0  0.5  1.0
  Zr  Zr2  1  0.59  0.59  0.26  1.0
  Zr  Zr3  1  0.59  0.59  0.74  1.0
  In  In1  1  0.0  0.0  0.0  1.0

data_HfZr2In
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   9.01
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   HfZr2In
_chemical_formula_sum   'Hf2 Zr4 In2'
_cell_volume   181.86
_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, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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
  Hf  Hf0  2  0.5  0.0  0.0  1.0
  Zr  Zr1  4  0.26  0.0  0.59  1.0
  In  In2  2  0.0  0.0  0.0  1.0

Hf Zr Zr In
Hf Zr Zr In 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 0 + o o 0 0 o + o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 1 o + o 2 3 o o + 2 3 o + + 2 3 + o + 2 3 + + + 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o 
HfZr2In crystallizes in the monoclinic Cm space group. Hf(1) is bonded to four equivalent Hf(1), four equivalent Zr(1), and four equivalent Zr(2) atoms to form distorted HfHf4Zr8 cuboctahedra that share corners with four equivalent Hf(1)Hf4Zr8 cuboctahedra, corners with eight equivalent In(1)Zr8In4 cuboctahedra, edges with eight equivalent In(1)Zr8In4 cuboctahedra, faces with two equivalent In(1)Zr8In4 cuboctahedra, and faces with eight equivalent Hf(1)Hf4Zr8 cuboctahedra. All Hf(1)-Hf(1) bond lengths are 3.18 Å. There are a spread of Hf(1)-Zr(1) bond distances ranging from 2.84-3.42 Å. There are a spread of Hf(1)-Zr(2) bond distances ranging from 2.84-3.42 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to four equivalent Hf(1), four equivalent Zr(1), and four equivalent In(1) atoms. All Zr(1)-Zr(1) bond lengths are 3.18 Å. There are a spread of Zr(1)-In(1) bond distances ranging from 3.01-3.55 Å. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to four equivalent Hf(1), four equivalent Zr(2), and four equivalent In(1) atoms. All Zr(2)-Zr(2) bond lengths are 3.18 Å. There are a spread of Zr(2)-In(1) bond distances ranging from 2.96-3.51 Å. In(1) is bonded to four equivalent Zr(1), four equivalent Zr(2), and four equivalent In(1) atoms to form distorted InZr8In4 cuboctahedra that share corners with four equivalent In(1)Zr8In4 cuboctahedra, corners with eight equivalent Hf(1)Hf4Zr8 cuboctahedra, edges with eight equivalent Hf(1)Hf4Zr8 cuboctahedra, faces with two equivalent Hf(1)Hf4Zr8 cuboctahedra, and faces with eight equivalent In(1)Zr8In4 cuboctahedra. All In(1)-In(1) bond lengths are 3.18 Å.