data_HfMg2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg2Zn
_chemical_formula_sum   'Hf1 Mg2 Zn1'
_cell_volume   80.07
_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  0.55  0.55  0.99  1.0
  Mg  Mg1  1  0.0  0.0  0.29  1.0
  Mg  Mg2  1  0.55  0.55  0.31  1.0
  Zn  Zn3  1  0.0  0.0  0.15  1.0

data_HfMg2Zn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfMg2Zn
_chemical_formula_sum   'Hf2 Mg4 Zn2'
_cell_volume   160.15
_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  0.05  0.5  0.99  1.0
  Mg  Mg1  2  0.0  0.0  0.29  1.0
  Mg  Mg2  2  0.05  0.5  0.31  1.0
  Zn  Zn3  2  0.0  0.0  0.15  1.0

Hf Mg Mg Zn
Hf Mg Mg Zn 0 3 o o + 0 3 o + + 0 3 + o + 0 3 + + + 0 0 + o o 0 0 o + o 0 2 o o + 1 3 o o o 1 2 o o o 1 2 o - o 1 2 - o o 1 2 - - o 2 3 o + o 2 3 + o o 2 3 + + o 