data_MgHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   13.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHg
_chemical_formula_sum   'Mg6 Hg6'
_cell_volume   271.6
_cell_formula_units_Z   6
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  Mg6  1  0.0  0.0  0.1  1.0
  Mg  Mg7  1  0.0  0.0  0.28  1.0
  Mg  Mg8  1  0.0  0.8  0.48  1.0
  Mg  Mg9  1  0.0  0.8  0.69  1.0
  Mg  Mg10  1  0.42  0.4  0.68  1.0
  Mg  Mg11  1  0.42  0.4  0.89  1.0
  Hg  Hg0  1  0.0  0.0  0.6  1.0
  Hg  Hg1  1  0.0  0.0  0.78  1.0
  Hg  Hg2  1  0.0  0.8  0.99  1.0
  Hg  Hg3  1  0.0  0.8  0.79  1.0
  Hg  Hg4  1  0.42  0.4  0.58  1.0
  Hg  Hg5  1  0.42  0.4  0.38  1.0

data_MgHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   13.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHg
_chemical_formula_sum   'Mg6 Hg6'
_cell_volume   271.6
_cell_formula_units_Z   6
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  0.1  1.0
  Mg  Mg1  1  0.0  0.0  0.28  1.0
  Mg  Mg2  1  0.0  0.8  0.48  1.0
  Mg  Mg3  1  0.0  0.8  0.69  1.0
  Mg  Mg4  1  0.42  0.4  0.68  1.0
  Mg  Mg5  1  0.42  0.4  0.89  1.0
  Hg  Hg6  1  0.0  0.0  0.6  1.0
  Hg  Hg7  1  0.0  0.0  0.78  1.0
  Hg  Hg8  1  0.0  0.8  0.79  1.0
  Hg  Hg9  1  0.0  0.8  0.99  1.0
  Hg  Hg10  1  0.42  0.4  0.38  1.0
  Hg  Hg11  1  0.42  0.4  0.58  1.0

Mg Mg Mg Mg Mg Mg Hg Hg Hg Hg Hg Hg
Mg Mg Mg Mg Mg Mg Hg Hg Hg Hg Hg Hg 0 8 o - - 0 1 o o o 1 11 o o o 2 6 o + o 2 11 o + o 2 11 - o o 3 6 o + o 3 7 o + o 3 9 o o o 4 10 o o o 4 5 o o o 5 7 o o o 5 7 + + o 5 9 o - o 5 9 + o o 5 8 o - o 5 8 + o o 6 10 o o o 7 9 o - o 10 11 o o o 