data_Hg4Bi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.2
_cell_length_b   12.2
_cell_length_c   12.2
_cell_angle_alpha   160.84
_cell_angle_beta   160.84
_cell_angle_gamma   27.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg4Bi3
_chemical_formula_sum   'Hg4 Bi3'
_cell_volume   195.21
_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  Hg3  1  0.0  0.0  0.25  1.0
  Hg  Hg4  1  0.0  0.0  0.45  1.0
  Hg  Hg5  1  0.0  0.0  0.14  1.0
  Hg  Hg6  1  0.0  0.0  0.56  1.0
  Bi  Bi0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.0  0.0  0.76  1.0
  Bi  Bi2  1  0.0  0.0  0.94  1.0

data_Hg4Bi3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   12.2
_cell_angle_alpha   90.0
_cell_angle_beta   103.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg4Bi3
_chemical_formula_sum   'Hg8 Bi6'
_cell_volume   390.42
_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  0.44  1.0
  Hg  Hg1  2  0.0  0.0  0.55  1.0
  Hg  Hg2  2  0.0  0.0  0.75  1.0
  Hg  Hg3  2  0.0  0.0  0.86  1.0
  Bi  Bi4  2  0.0  0.0  0.0  1.0
  Bi  Bi5  2  0.0  0.0  0.06  1.0
  Bi  Bi6  2  0.0  0.0  0.24  1.0

Hg Hg Hg Hg Bi Bi Bi
Hg Hg Hg Hg Bi Bi Bi 0 2 o o o 1 3 o o o 3 5 o o o 4 6 o o - 5 6 o o o 