data_CaHf2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.73
_cell_angle_alpha   102.15
_cell_angle_beta   102.15
_cell_angle_gamma   34.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Ge
_chemical_formula_sum   'Ca1 Hf2 Ge1'
_cell_volume   93.29
_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  0.37  0.0  0.66  1.0
  Hf  Hf2  1  0.17  0.0  0.0  1.0
  Hf  Hf3  1  0.75  0.0  0.5  1.0
  Ge  Ge1  1  0.33  0.0  0.22  1.0

data_CaHf2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.42
_cell_length_c   5.73
_cell_angle_alpha   102.15
_cell_angle_beta   90.0
_cell_angle_gamma   107.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Ge
_chemical_formula_sum   'Ca1 Hf2 Ge1'
_cell_volume   93.29
_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  0.63  0.34  1.0
  Hf  Hf1  1  0.0  0.25  0.5  1.0
  Hf  Hf2  1  0.0  0.83  1.0  1.0
  Ge  Ge3  1  0.0  0.67  0.78  1.0

Ca Hf Hf Ge