data_CaHfFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.16
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfFe2
_chemical_formula_sum   'Ca1 Hf1 Fe2'
_cell_volume   74.42
_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  0.55  1.0
  Hf  Hf3  1  0.53  0.58  0.5  1.0
  Fe  Fe1  1  0.53  0.58  0.0  1.0
  Fe  Fe2  1  0.0  0.0  0.15  1.0

data_CaHfFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   3.16
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfFe2
_chemical_formula_sum   'Ca1 Hf1 Fe2'
_cell_volume   74.42
_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  0.55  1.0
  Hf  Hf1  1  0.53  0.58  0.5  1.0
  Fe  Fe2  1  0.0  0.0  0.15  1.0
  Fe  Fe3  1  0.53  0.58  0.0  1.0

Ca Hf Fe Fe
Ca Hf Fe Fe 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 