data_Co2HgBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68
_cell_length_b   7.68
_cell_length_c   7.68
_cell_angle_alpha   25.12
_cell_angle_beta   25.12
_cell_angle_gamma   25.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2HgBi
_chemical_formula_sum   'Co2 Hg1 Bi1'
_cell_volume   71.81
_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
  Co  Co1  1  0.0  0.0  0.53  1.0
  Co  Co2  1  0.0  0.0  0.77  1.0
  Hg  Hg3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.15  1.0

data_Co2HgBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.78
_cell_length_b   3.34
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   104.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Co2HgBi
_chemical_formula_sum   'Co4 Hg2 Bi2'
_cell_volume   143.62
_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
  Co  Co0  2  0.0  0.0  0.23  1.0
  Co  Co1  2  0.0  0.0  0.47  1.0
  Hg  Hg2  2  0.0  0.0  0.0  1.0
  Bi  Bi3  2  0.0  0.0  0.85  1.0

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