data_MgHgBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   137.2
_cell_angle_beta   126.06
_cell_angle_gamma   71.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHgBi2
_chemical_formula_sum   'Mg1 Hg1 Bi2'
_cell_volume   111.09
_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  Mg3  1  0.0  0.0  0.06  1.0
  Hg  Hg2  1  0.0  0.68  0.2  1.0
  Bi  Bi0  1  0.0  0.68  0.65  1.0
  Bi  Bi1  1  0.0  0.0  0.51  1.0

data_MgHgBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   5.36
_cell_length_c   5.91
_cell_angle_alpha   116.97
_cell_angle_beta   111.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHgBi2
_chemical_formula_sum   'Mg1 Hg1 Bi2'
_cell_volume   111.09
_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  0.94  0.94  0.94  1.0
  Hg  Hg1  1  0.8  0.48  0.48  1.0
  Bi  Bi2  1  0.35  0.03  0.03  1.0
  Bi  Bi3  1  0.49  0.49  0.49  1.0

Mg Hg Bi Bi
Mg Hg Bi Bi 0 2 o - - 1 3 o + o 