data_HfZr2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Cr
_chemical_formula_sum   'Hf1 Zr2 Cr1'
_cell_volume   79.49
_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  Hf1  1  0.0  0.0  0.62  1.0
  Zr  Zr2  1  0.67  0.0  0.27  1.0
  Zr  Zr3  1  0.67  0.0  0.96  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_HfZr2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Cr
_chemical_formula_sum   'Hf1 Zr2 Cr1'
_cell_volume   79.49
_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  0.62  1.0
  Zr  Zr1  1  0.67  0.0  0.27  1.0
  Zr  Zr2  1  0.67  0.0  0.96  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0

Hf Zr Zr Cr
Hf Zr Zr Cr 0 0 + + o 0 0 o + o 0 0 + o o 0 1 - o o 0 2 - o o 0 3 o o + 1 1 + + o 1 1 o + o 1 1 + o o 1 3 o o o 1 3 + o o 1 2 o o - 2 3 + o + 
HfZr2Cr crystallizes in the triclinic P1 space group. Hf(1) is bonded in a 11-coordinate geometry to six equivalent Hf(1), two equivalent Zr(1), two equivalent Zr(2), and one Cr(1) atom. There are four shorter (3.07 Å) and two longer (3.35 Å) Hf(1)-Hf(1) bond lengths. There is one shorter (3.34 Å) and one longer (3.80 Å) Hf(1)-Zr(1) bond length. There is one shorter (3.34 Å) and one longer (3.80 Å) Hf(1)-Zr(2) bond length. The Hf(1)-Cr(1) bond length is 3.52 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to two equivalent Hf(1) and one Cr(1) atom. The Zr(1)-Cr(1) bond length is 2.72 Å. In the second Zr site, Zr(2) is bonded in a distorted single-bond geometry to two equivalent Hf(1) and one Cr(1) atom. The Zr(2)-Cr(1) bond length is 1.06 Å. Cr(1) is bonded in a distorted single-bond geometry to one Hf(1), one Zr(1), and one Zr(2) atom.