data_Mg5Hg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38
_cell_length_b   8.38
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Hg3
_chemical_formula_sum   'Mg10 Hg6'
_cell_volume   355.98
_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  0.95  0.82  0.46  1.0
  Mg  Mg1  1  0.28  0.0  0.39  1.0
  Mg  Mg2  1  0.05  0.82  0.39  1.0
  Mg  Mg3  1  0.14  0.43  0.46  1.0
  Mg  Mg4  1  0.1  0.0  0.46  1.0
  Mg  Mg5  1  0.86  0.43  0.39  1.0
  Mg  Mg6  1  0.19  0.42  0.93  1.0
  Mg  Mg7  1  0.0  0.84  0.0  1.0
  Mg  Mg8  1  0.0  0.84  0.93  1.0
  Mg  Mg9  1  0.19  0.42  0.0  1.0
  Hg  Hg10  1  0.43  0.45  0.46  1.0
  Hg  Hg11  1  0.24  0.0  0.39  1.0
  Hg  Hg12  1  0.57  0.45  0.39  1.0
  Hg  Hg13  1  0.62  0.81  0.46  1.0
  Hg  Hg14  1  0.13  0.0  0.46  1.0
  Hg  Hg15  1  0.38  0.81  0.39  1.0

data_Mg5Hg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.86
_cell_length_b   8.38
_cell_length_c   8.38
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Hg3
_chemical_formula_sum   'Mg10 Hg6'
_cell_volume   355.98
_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  0.84  1.0
  Mg  Mg1  1  0.0  0.19  0.42  1.0
  Mg  Mg2  1  0.39  0.05  0.82  1.0
  Mg  Mg3  1  0.39  0.28  0.0  1.0
  Mg  Mg4  1  0.39  0.86  0.43  1.0
  Mg  Mg5  1  0.46  0.1  0.0  1.0
  Mg  Mg6  1  0.46  0.14  0.43  1.0
  Mg  Mg7  1  0.46  0.95  0.82  1.0
  Mg  Mg8  1  0.93  0.0  0.84  1.0
  Mg  Mg9  1  0.93  0.19  0.42  1.0
  Hg  Hg10  1  0.39  0.24  0.0  1.0
  Hg  Hg11  1  0.39  0.38  0.81  1.0
  Hg  Hg12  1  0.39  0.57  0.45  1.0
  Hg  Hg13  1  0.46  0.13  0.0  1.0
  Hg  Hg14  1  0.46  0.43  0.45  1.0
  Hg  Hg15  1  0.46  0.62  0.81  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Hg Hg Hg Hg Hg Hg
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Hg Hg Hg Hg Hg Hg 0 2 + o o 1 11 o o o 1 15 o - o 2 5 - o o 3 5 - o o 3 9 o o o 3 6 o o o 3 15 o o o 3 10 o o o 4 14 o o o 5 12 o o o 6 9 o o + 7 8 o o - 10 12 o o o 11 15 o - o 13 15 o o o 