data_Y2HfCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   125.68
_cell_angle_beta   125.68
_cell_angle_gamma   80.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HfCr
_chemical_formula_sum   'Y2 Hf1 Cr1'
_cell_volume   90.84
_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  0.0  0.0  0.99  1.0
  Y  Y3  1  0.0  0.39  1.0  1.0
  Hf  Hf1  1  0.39  0.0  1.0  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_Y2HfCr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   130.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2HfCr
_chemical_formula_sum   'Y4 Hf2 Cr2'
_cell_volume   181.69
_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
  Y  Y0  2  0.11  0.5  0.61  1.0
  Y  Y1  2  0.49  0.5  0.99  1.0
  Hf  Hf2  2  0.5  0.5  0.61  1.0
  Cr  Cr3  2  0.5  0.5  0.0  1.0

Y Y Hf Cr
Y Y Hf Cr 0 3 o o + 0 1 o o o 0 2 o o o 1 3 o o + 2 3 o o + 
Y2HfCr crystallizes in the triclinic P1 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a single-bond geometry to one Y(2), one Hf(1), and one Cr(1) atom. The Y(1)-Y(2) bond length is 2.00 Å. The Y(1)-Hf(1) bond length is 2.00 Å. The Y(1)-Cr(1) bond length is 0.05 Å. In the second Y site, Y(2) is bonded in a 5-coordinate geometry to one Y(1), three equivalent Hf(1), and one Cr(1) atom. There is one shorter (2.60 Å) and two longer (3.46 Å) Y(2)-Hf(1) bond lengths. The Y(2)-Cr(1) bond length is 3.20 Å. Hf(1) is bonded in a 1-coordinate geometry to one Y(1) and three equivalent Y(2) atoms. Cr(1) is bonded in a single-bond geometry to one Y(1) and one Y(2) atom.