data_Hg3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.26
_cell_length_b   10.26
_cell_length_c   10.26
_cell_angle_alpha   19.87
_cell_angle_beta   19.87
_cell_angle_gamma   19.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Bi
_chemical_formula_sum   'Hg3 Bi1'
_cell_volume   109.34
_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
  Hg  Hg1  1  0.0  0.0  0.69  1.0
  Hg  Hg2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.0  0.49  1.0
  Bi  Bi0  1  0.0  0.0  0.09  1.0

data_Hg3Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.14
_cell_length_b   3.54
_cell_length_c   10.26
_cell_angle_alpha   90.0
_cell_angle_beta   101.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg3Bi
_chemical_formula_sum   'Hg6 Bi2'
_cell_volume   218.68
_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
  Hg  Hg0  2  -0.0  0.0  0.51  1.0
  Hg  Hg1  2  -0.0  0.0  0.31  1.0
  Hg  Hg2  2  0.0  0.0  0.0  1.0
  Bi  Bi3  2  -0.0  0.0  0.91  1.0

Hg Hg Hg Bi