data_MgHg2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   131.78
_cell_angle_beta   131.78
_cell_angle_gamma   70.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHg2Bi
_chemical_formula_sum   'Mg1 Hg2 Bi1'
_cell_volume   102.19
_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  0.0  1.0
  Hg  Hg1  1  0.0  0.34  0.34  1.0
  Hg  Hg2  1  0.34  0.0  0.34  1.0
  Bi  Bi0  1  0.0  0.0  0.67  1.0

data_MgHg2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   125.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgHg2Bi
_chemical_formula_sum   'Mg2 Hg4 Bi2'
_cell_volume   204.39
_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
  Hg  Hg1  4  0.33  0.33  0.0  1.0
  Bi  Bi2  2  0.33  0.0  0.33  1.0

Mg Hg Hg Bi