data_MgHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   136.49
_cell_angle_beta   136.49
_cell_angle_gamma   63.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHg
_chemical_formula_sum   'Mg2 Hg2'
_cell_volume   88.6
_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  0.0  0.0  1.0
  Mg  Mg3  1  0.0  0.13  0.44  1.0
  Hg  Hg0  1  0.13  0.0  0.44  1.0
  Hg  Hg1  1  0.0  0.0  0.89  1.0

data_MgHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   5.74
_cell_angle_alpha   111.76
_cell_angle_beta   111.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHg
_chemical_formula_sum   'Mg2 Hg2'
_cell_volume   88.6
_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  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.32  0.44  0.32  1.0
  Hg  Hg2  1  0.44  0.32  0.32  1.0
  Hg  Hg3  1  0.89  0.89  0.89  1.0

Mg Mg Hg Hg