data_Hf3Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   132.31
_cell_angle_beta   132.31
_cell_angle_gamma   69.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Mg
_chemical_formula_sum   'Hf3 Mg1'
_cell_volume   87.44
_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
  Hf  Hf0  1  0.0  0.0  0.48  1.0
  Hf  Hf1  1  0.21  0.0  0.24  1.0
  Hf  Hf2  1  0.0  0.21  0.24  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0

data_Hf3Mg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   124.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf3Mg
_chemical_formula_sum   'Hf6 Mg2'
_cell_volume   174.89
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Hf  Hf0  4  0.36  0.4  0.97  1.0
  Hf  Hf1  2  0.02  0.5  0.52  1.0
  Mg  Mg2  2  0.0  0.0  0.0  1.0

Hf Hf Hf Mg