data_CaHf2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   135.96
_cell_angle_beta   135.96
_cell_angle_gamma   64.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Ge
_chemical_formula_sum   'Ca1 Hf2 Ge1'
_cell_volume   88.54
_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  Hf2  1  0.0  0.14  0.42  1.0
  Hf  Hf3  1  0.14  0.0  0.42  1.0
  Ge  Ge1  1  0.0  0.0  0.84  1.0

data_CaHf2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   122.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaHf2Ge
_chemical_formula_sum   'Ca2 Hf4 Ge2'
_cell_volume   177.08
_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  4  0.15  0.43  0.72  1.0
  Ge  Ge2  2  0.16  0.0  0.16  1.0

Ca Hf Hf Ge