data_Ca2HfGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.82
_cell_length_b   10.82
_cell_length_c   10.82
_cell_angle_alpha   17.98
_cell_angle_beta   17.98
_cell_angle_gamma   17.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfGe
_chemical_formula_sum   'Ca2 Hf1 Ge1'
_cell_volume   105.47
_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  0.71  1.0
  Ca  Ca1  1  0.0  0.0  0.22  1.0
  Hf  Hf3  1  0.0  0.0  0.97  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0

data_Ca2HfGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.86
_cell_length_b   3.38
_cell_length_c   10.82
_cell_angle_alpha   90.0
_cell_angle_beta   100.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2HfGe
_chemical_formula_sum   'Ca4 Hf2 Ge2'
_cell_volume   210.94
_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  0.29  1.0
  Ca  Ca1  2  0.0  0.0  0.78  1.0
  Hf  Hf2  2  0.0  0.0  0.03  1.0
  Ge  Ge3  2  0.0  0.0  0.0  1.0

Ca Ca Hf Ge