data_CaHfGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   152.13
_cell_angle_beta   146.14
_cell_angle_gamma   44.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfGe
_chemical_formula_sum   'Ca1 Hf1 Ge1'
_cell_volume   71.07
_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  0.83  1.0
  Hf  Hf2  1  0.0  0.0  0.42  1.0
  Ge  Ge1  1  0.0  0.0  0.79  1.0

data_CaHfGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.78
_cell_length_c   6.49
_cell_angle_alpha   106.93
_cell_angle_beta   103.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfGe
_chemical_formula_sum   'Ca1 Hf1 Ge1'
_cell_volume   71.07
_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  0.83  0.83  1.0
  Hf  Hf1  1  0.0  0.42  0.42  1.0
  Ge  Ge2  1  0.0  0.79  0.79  1.0

Ca Hf Ge
Ca Hf Ge 0 2 o o o 0 1 o o o 1 2 o o o 