data_LaHf2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.65
_cell_angle_alpha   100.26
_cell_angle_beta   100.26
_cell_angle_gamma   32.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2Mg
_chemical_formula_sum   'La1 Hf2 Mg1'
_cell_volume   99.14
_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  0.01  0.0  0.78  1.0
  Hf  Hf0  1  0.93  0.0  0.31  1.0
  Hf  Hf1  1  0.08  0.0  0.24  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0

data_LaHf2Mg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.65
_cell_length_c   5.76
_cell_angle_alpha   100.26
_cell_angle_beta   106.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2Mg
_chemical_formula_sum   'La1 Hf2 Mg1'
_cell_volume   99.14
_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  0.78  0.01  1.0
  Hf  Hf1  1  0.0  0.24  0.08  1.0
  Hf  Hf2  1  0.0  0.31  0.93  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0

La Hf Hf Mg
La Hf Hf Mg 0 3 o o + 1 2 + o o 2 3 o o o 