data_Ca2HfGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   3.37
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfGe
_chemical_formula_sum   'Ca2 Hf1 Ge1'
_cell_volume   108.99
_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  0.32  1.0
  Ca  Ca1  1  0.69  0.69  0.0  1.0
  Hf  Hf3  1  0.69  0.69  0.65  1.0
  Ge  Ge2  1  0.0  0.0  0.99  1.0

data_Ca2HfGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2HfGe
_chemical_formula_sum   'Ca4 Hf2 Ge2'
_cell_volume   217.98
_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  0.32  1.0
  Ca  Ca1  2  0.19  0.5  0.0  1.0
  Hf  Hf2  2  0.19  0.5  0.65  1.0
  Ge  Ge3  2  0.0  0.0  0.99  1.0

Ca Ca Hf Ge
Ca Ca Hf Ge 0 1 - - o 0 1 - o o 0 1 o - o 0 2 - - o 0 2 o - o 0 2 - o o 0 0 + o o 0 0 o + o 0 3 o o - 1 3 + + - 1 2 o o - 2 2 + o o 2 2 o + o 2 3 + + o 
Ca2HfGe crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to three equivalent Hf(1) and one Ge(1) atom. There is one shorter (3.45 Å) and two longer (4.02 Å) Ca(1)-Hf(1) bond lengths. The Ca(1)-Ge(1) bond length is 3.18 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Hf(1) and one Ge(1) atom. The Ca(2)-Hf(1) bond length is 3.43 Å. The Ca(2)-Ge(1) bond length is 1.50 Å. Hf(1) is bonded in a 9-coordinate geometry to one Ca(2), three equivalent Ca(1), four equivalent Hf(1), and one Ge(1) atom. All Hf(1)-Hf(1) bond lengths are 3.37 Å. The Hf(1)-Ge(1) bond length is 3.61 Å. Ge(1) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(2), and one Hf(1) atom.