data_Mg5Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   53.96
_cell_angle_beta   53.96
_cell_angle_gamma   53.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Hg
_chemical_formula_sum   'Mg5 Hg1'
_cell_volume   132.99
_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
  Mg  Mg0  1  0.08  0.59  0.7  1.0
  Mg  Mg1  1  0.83  0.0  0.7  1.0
  Mg  Mg2  1  0.08  0.41  0.7  1.0
  Mg  Mg3  1  0.0  0.0  0.13  1.0
  Mg  Mg4  1  0.0  0.0  0.27  1.0
  Hg  Hg5  1  0.0  0.0  0.0  1.0

data_Mg5Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   6.03
_cell_angle_alpha   63.02
_cell_angle_beta   63.02
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Hg
_chemical_formula_sum   'Mg5 Hg1'
_cell_volume   132.99
_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
  Mg  Mg0  1  0.0  0.3  0.54  1.0
  Mg  Mg1  1  0.0  0.73  0.27  1.0
  Mg  Mg2  1  0.0  0.87  0.13  1.0
  Mg  Mg3  1  0.41  0.3  0.37  1.0
  Mg  Mg4  1  0.59  0.3  0.2  1.0
  Hg  Hg5  1  0.0  0.0  0.0  1.0

Mg Mg Mg Mg Mg Hg