data_MgHg2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   3.37
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHg2Bi
_chemical_formula_sum   'Mg1 Hg2 Bi1'
_cell_volume   105.54
_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  0.82  1.0
  Hg  Hg1  1  0.0  0.0  0.09  1.0
  Hg  Hg2  1  0.31  0.0  0.7  1.0
  Bi  Bi0  1  0.31  0.0  0.61  1.0

data_MgHg2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   3.37
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHg2Bi
_chemical_formula_sum   'Mg1 Hg2 Bi1'
_cell_volume   105.54
_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  0.0  0.0  0.82  1.0
  Hg  Hg1  1  0.0  0.0  0.09  1.0
  Hg  Hg2  1  0.31  0.0  0.7  1.0
  Bi  Bi3  1  0.31  0.0  0.61  1.0

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