data_La2HfMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   3.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2HfMn
_chemical_formula_sum   'La2 Hf1 Mn1'
_cell_volume   98.92
_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  La1  1  0.83  0.14  0.82  1.0
  La  La2  1  0.83  0.86  0.82  1.0
  Hf  Hf0  1  0.65  0.0  0.0  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0

data_La2HfMn
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.63
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   La2HfMn
_chemical_formula_sum   'La2 Hf1 Mn1'
_cell_volume   98.94
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.82  0.14  0.83  1.0
  Hf  Hf1  1  -0.0  0.0  0.65  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0

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