data_Hf3Mg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   20.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Mg5
_chemical_formula_sum   'Hf3 Mg5'
_cell_volume   181.18
_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  1.0  0.85  0.73  1.0
  Hf  Hf1  1  1.0  0.85  0.72  1.0
  Hf  Hf2  1  0.0  0.0  0.23  1.0
  Mg  Mg3  1  1.0  0.85  0.9  1.0
  Mg  Mg4  1  1.0  0.85  0.55  1.0
  Mg  Mg5  1  0.0  0.0  0.33  1.0
  Mg  Mg6  1  0.0  0.0  0.0  1.0
  Mg  Mg7  1  0.0  0.0  0.12  1.0

data_Hf3Mg5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.2
_cell_length_b   5.54
_cell_length_c   20.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf3Mg5
_chemical_formula_sum   'Hf6 Mg10'
_cell_volume   362.36
_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  2  0.0  0.0  0.23  1.0
  Hf  Hf1  2  0.35  0.5  0.72  1.0
  Hf  Hf2  2  0.35  0.5  0.73  1.0
  Mg  Mg3  2  0.0  0.0  0.0  1.0
  Mg  Mg4  2  0.0  0.0  0.12  1.0
  Mg  Mg5  2  0.0  0.0  0.33  1.0
  Mg  Mg6  2  0.35  0.5  0.55  1.0
  Mg  Mg7  2  0.35  0.5  0.9  1.0

Hf Hf Hf Mg Mg Mg Mg Mg
Hf Hf Hf Mg Mg Mg Mg Mg 0 1 o o o 0 4 o o o 1 4 o o o 2 7 o o o 2 5 o o o 3 6 + + + 4 4 + + o 4 4 o + o 4 4 + o o 6 7 o o o 