data_Hf2MgHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   134.18
_cell_angle_beta   134.18
_cell_angle_gamma   66.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MgHg
_chemical_formula_sum   'Hf2 Mg1 Hg1'
_cell_volume   84.77
_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  0.15  0.0  0.3  1.0
  Hf  Hf1  1  0.0  0.0  0.6  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.15  0.3  1.0

data_Hf2MgHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   5.51
_cell_angle_alpha   112.91
_cell_angle_beta   112.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MgHg
_chemical_formula_sum   'Hf2 Mg1 Hg1'
_cell_volume   84.77
_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  0.4  0.0  0.4  1.0
  Hf  Hf1  1  0.7  0.0  0.85  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.85  0.15  0.85  1.0

Hf Hf Mg Hg