data_CaHfMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   4.86
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfMg2
_chemical_formula_sum   'Ca1 Hf1 Mg2'
_cell_volume   102.53
_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  0.29  1.0
  Hf  Hf1  1  0.6  0.43  0.09  1.0
  Mg  Mg2  1  0.0  0.0  0.53  1.0
  Mg  Mg3  1  0.6  0.43  0.59  1.0

data_CaHfMg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.86
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfMg2
_chemical_formula_sum   'Ca1 Hf1 Mg2'
_cell_volume   102.53
_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  0.29  1.0
  Hf  Hf1  1  0.6  0.43  0.09  1.0
  Mg  Mg2  1  0.0  0.0  0.53  1.0
  Mg  Mg3  1  0.6  0.43  0.59  1.0

Ca Hf Mg Mg
CaMg2Hf crystallizes in the triclinic P1 space group. Ca(1) is bonded in a distorted single-bond geometry to one Mg(1) and four equivalent Hf(1) atoms. The Ca(1)-Mg(1) bond length is 1.59 Å. There are a spread of Ca(1)-Hf(1) bond distances ranging from 2.79-3.60 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one Ca(1) and one Mg(2) atom. The Mg(1)-Mg(2) bond length is 2.50 Å. In the second Mg site, Mg(2) is bonded in a 1-coordinate geometry to one Mg(1) and two equivalent Hf(1) atoms. There is one shorter (3.30 Å) and one longer (3.31 Å) Mg(2)-Hf(1) bond length. Hf(1) is bonded in a 8-coordinate geometry to four equivalent Ca(1), two equivalent Mg(2), and two equivalent Hf(1) atoms. Both Hf(1)-Hf(1) bond lengths are 3.19 Å.