data_Hf2MgHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   144.41
_cell_angle_beta   133.66
_cell_angle_gamma   59.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MgHg
_chemical_formula_sum   'Hf2 Mg1 Hg1'
_cell_volume   85.06
_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  0.0  0.32  0.43  1.0
  Hf  Hf1  1  0.8  0.0  0.67  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.1  1.0

data_Hf2MgHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   4.63
_cell_length_c   5.89
_cell_angle_alpha   113.17
_cell_angle_beta   107.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MgHg
_chemical_formula_sum   'Hf2 Mg1 Hg1'
_cell_volume   85.06
_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  0.13  0.33  0.13  1.0
  Hf  Hf1  1  0.57  0.88  0.88  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.9  0.9  0.9  1.0

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