data_Hf2MgSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MgSb
_chemical_formula_sum   'Hf2 Mg1 Sb1'
_cell_volume   89.2
_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  0.59  0.59  0.58  1.0
  Hf  Hf1  1  0.59  0.59  0.27  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.0  0.42  1.0

data_Hf2MgSb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2MgSb
_chemical_formula_sum   'Hf4 Mg2 Sb2'
_cell_volume   178.4
_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  0.09  0.5  0.27  1.0
  Hf  Hf1  2  0.09  0.5  0.58  1.0
  Mg  Mg2  2  0.0  0.0  0.0  1.0
  Sb  Sb3  2  0.0  0.0  0.42  1.0

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