data_Mg2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   7.3
_cell_angle_alpha   98.62
_cell_angle_beta   98.62
_cell_angle_gamma   33.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Hg
_chemical_formula_sum   'Mg4 Hg2'
_cell_volume   134.15
_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  0.18  0.0  0.91  1.0
  Mg  Mg3  1  0.96  0.0  0.32  1.0
  Mg  Mg4  1  0.95  0.0  0.89  1.0
  Mg  Mg5  1  0.67  0.0  0.93  1.0
  Hg  Hg0  1  0.75  0.0  0.0  1.0
  Hg  Hg1  1  0.31  0.0  0.61  1.0

data_Mg2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.8
_cell_length_c   7.3
_cell_angle_alpha   98.62
_cell_angle_beta   90.0
_cell_angle_gamma   106.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Hg
_chemical_formula_sum   'Mg4 Hg2'
_cell_volume   134.15
_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  0.04  0.68  1.0
  Mg  Mg1  1  0.0  0.05  0.11  1.0
  Mg  Mg2  1  0.0  0.33  0.07  1.0
  Mg  Mg3  1  0.0  0.82  0.09  1.0
  Hg  Hg4  1  0.0  0.25  1.0  1.0
  Hg  Hg5  1  0.0  0.69  0.39  1.0

Mg Mg Mg Mg Hg Hg