data_LaHfFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   6.57
_cell_angle_alpha   151.17
_cell_angle_beta   143.65
_cell_angle_gamma   47.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfFe2
_chemical_formula_sum   'La1 Hf1 Fe2'
_cell_volume   80.75
_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
  La  La3  1  0.0  0.0  0.37  1.0
  Hf  Hf2  1  0.0  0.05  0.16  1.0
  Fe  Fe0  1  0.64  0.0  0.5  1.0
  Fe  Fe1  1  0.0  0.0  0.03  1.0

data_LaHfFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.1
_cell_length_c   6.57
_cell_angle_alpha   108.17
_cell_angle_beta   104.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfFe2
_chemical_formula_sum   'La1 Hf1 Fe2'
_cell_volume   80.75
_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
  La  La0  1  0.0  0.37  0.37  1.0
  Hf  Hf1  1  0.95  0.11  0.11  1.0
  Fe  Fe2  1  0.0  0.03  0.03  1.0
  Fe  Fe3  1  0.0  0.5  0.86  1.0

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