data_CaHf2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   9.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Os
_chemical_formula_sum   'Ca1 Hf2 Os1'
_cell_volume   94.11
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.59  0.59  0.98  1.0
  Hf  Hf2  1  0.59  0.59  0.29  1.0
  Os  Os3  1  0.0  0.0  0.64  1.0

data_CaHf2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   9.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaHf2Os
_chemical_formula_sum   'Ca2 Hf4 Os2'
_cell_volume   188.22
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Hf  Hf1  2  0.09  0.5  0.29  1.0
  Hf  Hf2  2  0.09  0.5  0.98  1.0
  Os  Os3  2  0.0  0.0  0.64  1.0

Ca Hf Hf Os
CaHf2Os crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 3-coordinate geometry to four equivalent Hf(1), four equivalent Hf(2), and one Os(1) atom. There are a spread of Ca(1)-Hf(1) bond distances ranging from 1.84-2.67 Å. There are a spread of Ca(1)-Hf(2) bond distances ranging from 3.29-3.82 Å. The Ca(1)-Os(1) bond length is 3.35 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 4-coordinate geometry to four equivalent Ca(1), one Hf(2), and one Os(1) atom. The Hf(1)-Hf(2) bond length is 2.89 Å. The Hf(1)-Os(1) bond length is 3.68 Å. In the second Hf site, Hf(2) is bonded in a 12-coordinate geometry to four equivalent Ca(1), one Hf(1), four equivalent Hf(2), and three equivalent Os(1) atoms. All Hf(2)-Hf(2) bond lengths are 3.18 Å. There is one shorter (3.68 Å) and two longer (3.93 Å) Hf(2)-Os(1) bond lengths. Os(1) is bonded in a 7-coordinate geometry to one Ca(1), one Hf(1), three equivalent Hf(2), and four equivalent Os(1) atoms. All Os(1)-Os(1) bond lengths are 3.18 Å.