data_Ba2HfGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.51
_cell_length_b   11.51
_cell_length_c   11.51
_cell_angle_alpha   18.71
_cell_angle_beta   18.71
_cell_angle_gamma   18.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfGe
_chemical_formula_sum   'Ba2 Hf1 Ge1'
_cell_volume   136.97
_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
  Ba  Ba0  1  0.0  0.0  0.21  1.0
  Ba  Ba1  1  0.0  0.0  0.7  1.0
  Hf  Hf3  1  0.0  0.0  0.95  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0

data_Ba2HfGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.48
_cell_length_b   3.74
_cell_length_c   11.51
_cell_angle_alpha   90.0
_cell_angle_beta   100.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2HfGe
_chemical_formula_sum   'Ba4 Hf2 Ge2'
_cell_volume   273.93
_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
  Ba  Ba0  2  0.0  0.0  0.3  1.0
  Ba  Ba1  2  0.0  0.0  0.79  1.0
  Hf  Hf2  2  0.0  0.0  0.05  1.0
  Ge  Ge3  2  0.0  0.0  0.0  1.0

Ba Ba Hf Ge