data_Hf5Mg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   21.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Mg3
_chemical_formula_sum   'Hf5 Mg3'
_cell_volume   178.4
_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  0.79  0.13  1.0
  Hf  Hf1  1  1.0  0.79  0.22  1.0
  Hf  Hf2  1  1.0  0.79  0.64  1.0
  Hf  Hf3  1  1.0  0.79  0.71  1.0
  Hf  Hf4  1  0.0  0.0  0.67  1.0
  Mg  Mg5  1  0.0  0.0  0.94  1.0
  Mg  Mg6  1  0.0  0.0  0.0  1.0
  Mg  Mg7  1  0.0  0.0  0.41  1.0

data_Hf5Mg3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.11
_cell_length_b   5.38
_cell_length_c   21.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf5Mg3
_chemical_formula_sum   'Hf10 Mg6'
_cell_volume   356.8
_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  0.67  1.0
  Hf  Hf1  2  0.29  0.5  0.13  1.0
  Hf  Hf2  2  0.29  0.5  0.22  1.0
  Hf  Hf3  2  0.29  0.5  0.64  1.0
  Hf  Hf4  2  0.29  0.5  0.71  1.0
  Mg  Mg5  2  0.0  0.0  0.0  1.0
  Mg  Mg6  2  0.0  0.0  0.41  1.0
  Mg  Mg7  2  0.0  0.0  0.94  1.0

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