data_Mg3Hg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.5
_cell_length_b   7.5
_cell_length_c   7.5
_cell_angle_alpha   55.7
_cell_angle_beta   55.7
_cell_angle_gamma   55.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Hg2
_chemical_formula_sum   'Mg6 Hg4'
_cell_volume   268.7
_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  Mg4  1  0.38  0.02  0.05  1.0
  Mg  Mg5  1  0.06  0.79  0.05  1.0
  Mg  Mg6  1  0.56  0.19  0.05  1.0
  Mg  Mg7  1  0.44  0.81  0.9  1.0
  Mg  Mg8  1  0.94  0.21  0.9  1.0
  Mg  Mg9  1  0.62  0.98  0.9  1.0
  Hg  Hg0  1  0.0  0.0  0.11  1.0
  Hg  Hg1  1  0.0  0.0  0.31  1.0
  Hg  Hg2  1  0.0  0.0  0.64  1.0
  Hg  Hg3  1  0.0  0.0  0.84  1.0

data_Mg3Hg2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   7.5
_cell_angle_alpha   62.15
_cell_angle_beta   62.15
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mg3Hg2
_chemical_formula_sum   'Mg6 Hg4'
_cell_volume   268.7
_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  0.02  0.08  0.01  1.0
  Mg  Mg1  2  0.19  0.08  0.68  1.0
  Mg  Mg2  2  0.21  0.92  0.43  1.0
  Hg  Hg3  2  0.0  0.14  0.36  1.0
  Hg  Hg4  2  0.0  0.34  0.16  1.0

Mg Mg Mg Mg Mg Mg Hg Hg Hg Hg