data_CaHfFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   138.34
_cell_angle_beta   138.34
_cell_angle_gamma   60.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfFe2
_chemical_formula_sum   'Ca1 Hf1 Fe2'
_cell_volume   71.83
_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  Hf3  1  0.0  0.95  0.37  1.0
  Fe  Fe1  1  0.95  0.0  0.37  1.0
  Fe  Fe2  1  0.0  0.0  0.73  1.0

data_CaHfFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   5.48
_cell_angle_alpha   110.83
_cell_angle_beta   110.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfFe2
_chemical_formula_sum   'Ca1 Hf1 Fe2'
_cell_volume   71.83
_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  Hf1  1  0.42  0.37  0.42  1.0
  Fe  Fe2  1  0.37  0.42  0.42  1.0
  Fe  Fe3  1  0.73  0.73  0.73  1.0

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