data_LaHf2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   4.98
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2Mo
_chemical_formula_sum   'La1 Hf2 Mo1'
_cell_volume   88.45
_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  La2  1  0.76  0.49  0.0  1.0
  Hf  Hf0  1  0.0  0.49  0.53  1.0
  Hf  Hf1  1  0.76  0.0  0.53  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

data_LaHf2Mo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.51
_cell_length_b   4.98
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LaHf2Mo
_chemical_formula_sum   'La1 Hf2 Mo1'
_cell_volume   88.45
_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  1  0.76  0.0  -0.0  1.0
  Hf  Hf1  1  0.0  0.0  0.53  1.0
  Hf  Hf2  1  0.76  0.5  0.53  1.0
  Mo  Mo3  1  0.0  0.5  0.0  1.0

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