data_HfCr2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCr2Os
_chemical_formula_sum   'Hf1 Cr2 Os1'
_cell_volume   58.28
_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  Hf2  1  0.0  0.0  0.1  1.0
  Cr  Cr0  1  0.0  0.0  0.08  1.0
  Cr  Cr1  1  0.52  0.52  0.39  1.0
  Os  Os3  1  0.52  0.52  0.86  1.0

data_HfCr2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfCr2Os
_chemical_formula_sum   'Hf2 Cr4 Os2'
_cell_volume   116.57
_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
  Hf  Hf0  2  0.0  0.0  0.1  1.0
  Cr  Cr1  2  0.0  0.0  0.08  1.0
  Cr  Cr2  2  0.02  0.5  0.39  1.0
  Os  Os3  2  0.02  0.5  0.86  1.0

Hf Cr Cr Os
Hf Cr Cr Os 0 1 o o o 0 2 o o o 0 2 o - o 0 2 - o o 0 2 - - o 0 3 o o - 0 3 o - - 0 3 - o - 0 3 - - - 1 2 o o o 1 2 o - o 1 2 - o o 1 2 - - o 1 3 o o - 1 3 o - - 1 3 - o - 1 3 - - - 2 2 + o o 2 2 o + o 2 3 o o - 2 3 o o o 3 3 + o o 3 3 o + o 
HfCr2Os crystallizes in the monoclinic Cm space group. Hf(1) is bonded in a single-bond geometry to one Cr(1) and four equivalent Cr(2) atoms. The Hf(1)-Cr(1) bond length is 0.14 Å. There are a spread of Hf(1)-Cr(2) bond distances ranging from 2.74-2.89 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a single-bond geometry to one Hf(1) and four equivalent Os(1) atoms. There are a spread of Cr(1)-Os(1) bond distances ranging from 2.50-2.65 Å. In the second Cr site, Cr(2) is bonded in a 5-coordinate geometry to four equivalent Hf(1) and one Os(1) atom. The Cr(2)-Os(1) bond length is 2.93 Å. Os(1) is bonded in a 5-coordinate geometry to one Cr(2) and four equivalent Cr(1) atoms.