data_MgZnHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97
_cell_length_b   8.97
_cell_length_c   8.97
_cell_angle_alpha   21.74
_cell_angle_beta   21.74
_cell_angle_gamma   21.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZnHg2
_chemical_formula_sum   'Mg1 Zn1 Hg2'
_cell_volume   86.74
_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  Mg2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.13  1.0
  Hg  Hg0  1  0.0  0.0  0.5  1.0
  Hg  Hg1  1  0.0  0.0  0.76  1.0

data_MgZnHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.86
_cell_length_b   3.38
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   102.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgZnHg2
_chemical_formula_sum   'Mg2 Zn2 Hg4'
_cell_volume   173.47
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Zn  Zn1  2  -0.0  0.0  0.87  1.0
  Hg  Hg2  2  -0.0  0.0  0.5  1.0
  Hg  Hg3  2  -0.0  0.0  0.24  1.0

Mg Zn Hg Hg
Mg Zn Hg Hg 0 1 o o o 0 3 o o - 2 3 o o o 