data_HfNi2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNi2Os
_chemical_formula_sum   'Hf1 Ni2 Os1'
_cell_volume   56.84
_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
  Hf  Hf0  1  0.0  0.0  0.26  1.0
  Ni  Ni1  1  0.59  0.59  0.12  1.0
  Ni  Ni2  1  0.0  0.0  0.39  1.0
  Os  Os3  1  0.59  0.59  0.62  1.0

data_HfNi2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfNi2Os
_chemical_formula_sum   'Hf2 Ni4 Os2'
_cell_volume   113.67
_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  0.26  1.0
  Ni  Ni1  2  0.0  0.0  0.39  1.0
  Ni  Ni2  2  0.09  0.5  0.12  1.0
  Os  Os3  2  0.09  0.5  0.62  1.0

Hf Ni Ni Os
Hf Ni Ni Os 0 2 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 3 o - o 0 3 - o o 0 3 - - o 1 2 + + o 1 3 o o o 1 3 o o - 2 3 o o o 2 3 o - o 2 3 - o o 2 3 - - o 
HfOsNi2 crystallizes in the monoclinic Cm space group. Hf(1) is bonded in a single-bond geometry to one Ni(2) and four equivalent Ni(1) atoms. The Hf(1)-Ni(2) bond length is 0.70 Å. There are a spread of Hf(1)-Ni(1) bond distances ranging from 2.00-2.79 Å. Os(1) is bonded in a 6-coordinate geometry to two equivalent Ni(1) and four equivalent Ni(2) atoms. There is one shorter (2.79 Å) and one longer (2.80 Å) Os(1)-Ni(1) bond length. There are a spread of Os(1)-Ni(2) bond distances ranging from 2.24-2.97 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to four equivalent Hf(1) and two equivalent Os(1) atoms. In the second Ni site, Ni(2) is bonded in a single-bond geometry to one Hf(1) and four equivalent Os(1) atoms.