data_MgHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   143.92
_cell_angle_beta   134.35
_cell_angle_gamma   59.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHg
_chemical_formula_sum   'Mg2 Hg2'
_cell_volume   89.02
_cell_formula_units_Z   2
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
  Mg  Mg2  1  0.0  0.48  0.23  1.0
  Mg  Mg3  1  0.85  0.84  0.96  1.0
  Hg  Hg0  1  0.85  0.16  0.3  1.0
  Hg  Hg1  1  0.0  0.16  0.89  1.0

data_MgHg
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.7
_cell_length_b   4.64
_cell_length_c   5.98
_cell_angle_alpha   112.83
_cell_angle_beta   108.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgHg
_chemical_formula_sum   'Mg2 Hg2'
_cell_volume   89.02
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Mg  Mg0  2  0.44  0.18  0.75  1.0
  Hg  Hg1  2  0.22  0.8  0.22  1.0

Mg Mg Hg Hg